3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid

C39H40O15 — CID 89253382

IUPAC3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)O)c(C)c1-c1ccc(-c2c(OC(=O)OCCCCOC(=O)C=C)ccc(C(=O)O)c2C)c(OC)c1
InChIInChI=1S/C39H40O15/c1-6-32(40)49-18-8-10-20-51-38(46)53-29-16-14-26(36(42)43)23(3)34(29)25-12-13-28(31(22-25)48-5)35-24(4)27(37(44)45)15-17-30(35)54-39(47)52-21-11-9-19-50-33(41)7-2/h6-7,12-17,22H,1-2,8-11,18-21H2,3-5H3,(H,42,43)(H,44,45)
InChIKeyUNLLVYBMFNCFLB-UHFFFAOYSA-N
MW748.73 g/mol
LogP7.09
Rot. Bonds19

About 3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid

3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid (PubChem CID 89253382) has the molecular formula C39H40O15 and a molecular weight of 748.73 g/mol. Its IUPAC name is 3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid.

Molecular Properties

Compound Name3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
PubChem CID89253382
Molecular FormulaC39H40O15
Molecular Weight748.73 g/mol
Exact Mass748.24
IUPAC Name3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)O)c(C)c1-c1ccc(-c2c(OC(=O)OCCCCOC(=O)C=C)ccc(C(=O)O)c2C)c(OC)c1
InChIInChI=1S/C39H40O15/c1-6-32(40)49-18-8-10-20-51-38(46)53-29-16-14-26(36(42)43)23(3)34(29)25-12-13-28(31(22-25)48-5)35-24(4)27(37(44)45)15-17-30(35)54-39(47)52-21-11-9-19-50-33(41)7-2/h6-7,12-17,22H,1-2,8-11,18-21H2,3-5H3,(H,42,43)(H,44,45)
InChIKeyUNLLVYBMFNCFLB-UHFFFAOYSA-N
XLogP7.09
TPSA207.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.73
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid
CID 67241258
3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
CID 141296791
2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
CID 175736508
4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate
CID 135130105
2-(4-hydroxyphenyl)-4-(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 67066904
[5-[4-(3-methoxy-4-methylphenyl)phenyl]-2-nonoxyphenyl] 5-[4-[3-acetyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-2-(6-prop-2-enoyloxyhexoxy)benzoate
CID 21363155
2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid
CID 70465567
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58583796
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
methane;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid?
The IUPAC name of 3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid (CID 89253382) is 3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid.
What is the SMILES notation for 3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid?
The canonical SMILES for 3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid is C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)O)c(C)c1-c1ccc(-c2c(OC(=O)OCCCCOC(=O)C=C)ccc(C(=O)O)c2C)c(OC)c1.
What is the InChIKey of 3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid?
The InChIKey is UNLLVYBMFNCFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O15/c1-6-32(40)49-18-8-10-20-51-38(46)53-29-16-14-26(36(42)43)23(3)34(29)25-12-13-28(31(22-25)48-5)35-24(4)27(37(44)45)15-17-30(35)54-39(47)52-21-11-9-19-50-33(41)7-2/h6-7,12-17,22H,1-2,8-11,18-21H2,3-5H3,(H,42,43)(H,44,45).
What are the key properties of 3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid?
3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid has a molecular weight of 748.73 g/mol, XLogP of 7.09, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid is sourced from PubChem (CID 89253382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).