4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane

C34H30O12 — CID 163623583

IUPAC4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane
SMILESCC.CC.O=C(Oc1ccc(-c2ccc(OC(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C30H18O12.2C2H6/c31-25(32)21-11-5-17(13-23(21)27(35)36)29(39)41-19-7-1-15(2-8-19)16-3-9-20(10-4-16)42-30(40)18-6-12-22(26(33)34)24(14-18)28(37)38;2*1-2/h1-14H,(H,31,32)(H,33,34)(H,35,36)(H,37,38);2*1-2H3
InChIKeyHQFBLJWTHAYZFJ-UHFFFAOYSA-N
MW630.60 g/mol
LogP6.64
Rot. Bonds9

About 4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane

4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane (PubChem CID 163623583) has the molecular formula C34H30O12 and a molecular weight of 630.60 g/mol. Its IUPAC name is 4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane.

Molecular Properties

Compound Name4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane
PubChem CID163623583
Molecular FormulaC34H30O12
Molecular Weight630.60 g/mol
Exact Mass630.17
IUPAC Name4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane
SMILESCC.CC.O=C(Oc1ccc(-c2ccc(OC(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C30H18O12.2C2H6/c31-25(32)21-11-5-17(13-23(21)27(35)36)29(39)41-19-7-1-15(2-8-19)16-3-9-20(10-4-16)42-30(40)18-6-12-22(26(33)34)24(14-18)28(37)38;2*1-2/h1-14H,(H,31,32)(H,33,34)(H,35,36)(H,37,38);2*1-2H3
InChIKeyHQFBLJWTHAYZFJ-UHFFFAOYSA-N
XLogP6.64
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.60
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;4-methoxycarbonylphthalic acid
CID 143938031
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
2-(hydroxycarbamoyl)-5-phenoxycarbonylbenzoic acid
CID 141047416
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid
CID 22141610
4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
(4-phenylphenyl) 3-bromo-4-tert-butylbenzoate
CID 5118158
4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid
CID 69304710
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid
CID 67822210
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane?
The IUPAC name of 4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane (CID 163623583) is 4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane.
What is the SMILES notation for 4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane?
The canonical SMILES for 4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane is CC.CC.O=C(Oc1ccc(-c2ccc(OC(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane?
The InChIKey is HQFBLJWTHAYZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O12.2C2H6/c31-25(32)21-11-5-17(13-23(21)27(35)36)29(39)41-19-7-1-15(2-8-19)16-3-9-20(10-4-16)42-30(40)18-6-12-22(26(33)34)24(14-18)28(37)38;2*1-2/h1-14H,(H,31,32)(H,33,34)(H,35,36)(H,37,38);2*1-2H3.
What are the key properties of 4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane?
4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane has a molecular weight of 630.60 g/mol, XLogP of 6.64, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane is sourced from PubChem (CID 163623583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).