4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid

C73H62O40 — CID 90967732

IUPAC4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid
SMILESCc1cc(C(=O)OCCOC(=O)c2cc(C(=O)OCCOC(=O)c3ccc(C(O)O)c(C(O)O)c3)ccc2C(=O)O)ccc1C(=O)O.O=C(OCCOC(=O)c1ccc(C(O)O)c(C(O)O)c1)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c(C(=O)OCCOC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIInChI=1S/C42H34O24.C31H28O16/c43-31(44)23-5-1-19(15-27(23)34(49)50)37(55)61-9-10-62-40(58)22-4-8-26(41(59)65-13-11-63-38(56)20-2-6-24(32(45)46)28(16-20)35(51)52)30(18-22)42(60)66-14-12-64-39(57)21-3-7-25(33(47)48)29(17-21)36(53)54;1-15-12-16(2-5-19(15)24(32)33)28(40)44-10-11-47-31(43)23-14-18(4-7-21(23)26(36)37)30(42)46-9-8-45-29(41)17-3-6-20(25(34)35)22(13-17)27(38)39/h1-8,15-18,31,34,43-44,49-50H,9-14H2,(H,45,46)(H,47,48)(H,51,52)(H,53,54);2-7,12-14,25,27,34-35,38-39H,8-11H2,1H3,(H,32,33)(H,36,37)
InChIKeyBBNVGACUTAMUDS-UHFFFAOYSA-N
MW1579.26 g/mol
LogP2.87
Rot. Bonds35

About 4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid

4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid (PubChem CID 90967732) has the molecular formula C73H62O40 and a molecular weight of 1579.26 g/mol. Its IUPAC name is 4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid.

Molecular Properties

Compound Name4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid
PubChem CID90967732
Molecular FormulaC73H62O40
Molecular Weight1579.26 g/mol
Exact Mass1578.28
IUPAC Name4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid
SMILESCc1cc(C(=O)OCCOC(=O)c2cc(C(=O)OCCOC(=O)c3ccc(C(O)O)c(C(O)O)c3)ccc2C(=O)O)ccc1C(=O)O.O=C(OCCOC(=O)c1ccc(C(O)O)c(C(O)O)c1)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c(C(=O)OCCOC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIInChI=1S/C42H34O24.C31H28O16/c43-31(44)23-5-1-19(15-27(23)34(49)50)37(55)61-9-10-62-40(58)22-4-8-26(41(59)65-13-11-63-38(56)20-2-6-24(32(45)46)28(16-20)35(51)52)30(18-22)42(60)66-14-12-64-39(57)21-3-7-25(33(47)48)29(17-21)36(53)54;1-15-12-16(2-5-19(15)24(32)33)28(40)44-10-11-47-31(43)23-14-18(4-7-21(23)26(36)37)30(42)46-9-8-45-29(41)17-3-6-20(25(34)35)22(13-17)27(38)39/h1-8,15-18,31,34,43-44,49-50H,9-14H2,(H,45,46)(H,47,48)(H,51,52)(H,53,54);2-7,12-14,25,27,34-35,38-39H,8-11H2,1H3,(H,32,33)(H,36,37)
InChIKeyBBNVGACUTAMUDS-UHFFFAOYSA-N
XLogP2.87
TPSA648.64 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds35
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001579.26
LogP ≤ 52.87
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid with MolForge

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Related Compounds

2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
4-decoxycarbonylphthalic acid
CID 22757980
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid
CID 68842970
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid
CID 122576955
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid?
The IUPAC name of 4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid (CID 90967732) is 4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid.
What is the SMILES notation for 4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid?
The canonical SMILES for 4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid is Cc1cc(C(=O)OCCOC(=O)c2cc(C(=O)OCCOC(=O)c3ccc(C(O)O)c(C(O)O)c3)ccc2C(=O)O)ccc1C(=O)O.O=C(OCCOC(=O)c1ccc(C(O)O)c(C(O)O)c1)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c(C(=O)OCCOC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c1.
What is the InChIKey of 4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid?
The InChIKey is BBNVGACUTAMUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O24.C31H28O16/c43-31(44)23-5-1-19(15-27(23)34(49)50)37(55)61-9-10-62-40(58)22-4-8-26(41(59)65-13-11-63-38(56)20-2-6-24(32(45)46)28(16-20)35(51)52)30(18-22)42(60)66-14-12-64-39(57)21-3-7-25(33(47)48)29(17-21)36(53)54;1-15-12-16(2-5-19(15)24(32)33)28(40)44-10-11-47-31(43)23-14-18(4-7-21(23)26(36)37)30(42)46-9-8-45-29(41)17-3-6-20(25(34)35)22(13-17)27(38)39/h1-8,15-18,31,34,43-44,49-50H,9-14H2,(H,45,46)(H,47,48)(H,51,52)(H,53,54);2-7,12-14,25,27,34-35,38-39H,8-11H2,1H3,(H,32,33)(H,36,37).
What are the key properties of 4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid?
4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid has a molecular weight of 1579.26 g/mol, XLogP of 2.87, 35 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid is sourced from PubChem (CID 90967732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).