2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate

C34H40O6-2 — CID 57357640

IUPAC2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)[O-])c(-c2ccc(-c3cc(OCCCCCCC)ccc3C(=O)[O-])cc2)c1
InChIInChI=1S/C34H42O6/c1-3-5-7-9-11-21-39-27-17-19-29(33(35)36)31(23-27)25-13-15-26(16-14-25)32-24-28(18-20-30(32)34(37)38)40-22-12-10-8-6-4-2/h13-20,23-24H,3-12,21-22H2,1-2H3,(H,35,36)(H,37,38)/p-2
InChIKeyWMRLCAKKZFIXMB-UHFFFAOYSA-L
MW544.69 g/mol
LogP6.45
Rot. Bonds18

About 2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate

2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate (PubChem CID 57357640) has the molecular formula C34H40O6-2 and a molecular weight of 544.69 g/mol. Its IUPAC name is 2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate.

Molecular Properties

Compound Name2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate
PubChem CID57357640
Molecular FormulaC34H40O6-2
Molecular Weight544.69 g/mol
Exact Mass544.28
IUPAC Name2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)[O-])c(-c2ccc(-c3cc(OCCCCCCC)ccc3C(=O)[O-])cc2)c1
InChIInChI=1S/C34H42O6/c1-3-5-7-9-11-21-39-27-17-19-29(33(35)36)31(23-27)25-13-15-26(16-14-25)32-24-28(18-20-30(32)34(37)38)40-22-12-10-8-6-4-2/h13-20,23-24H,3-12,21-22H2,1-2H3,(H,35,36)(H,37,38)/p-2
InChIKeyWMRLCAKKZFIXMB-UHFFFAOYSA-L
XLogP6.45
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
4-butoxy-2-fluorobenzoate
CID 7015592
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
CID 172773419
4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172765540
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172861784
2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid
CID 67915078
2-octoxy-4-(trifluoromethoxy)benzoate
CID 170682079
2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid
CID 18660635
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154048758

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate?
The IUPAC name of 2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate (CID 57357640) is 2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate.
What is the SMILES notation for 2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate?
The canonical SMILES for 2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)[O-])c(-c2ccc(-c3cc(OCCCCCCC)ccc3C(=O)[O-])cc2)c1.
What is the InChIKey of 2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate?
The InChIKey is WMRLCAKKZFIXMB-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H42O6/c1-3-5-7-9-11-21-39-27-17-19-29(33(35)36)31(23-27)25-13-15-26(16-14-25)32-24-28(18-20-30(32)34(37)38)40-22-12-10-8-6-4-2/h13-20,23-24H,3-12,21-22H2,1-2H3,(H,35,36)(H,37,38)/p-2.
What are the key properties of 2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate?
2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate has a molecular weight of 544.69 g/mol, XLogP of 6.45, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate is sourced from PubChem (CID 57357640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).