2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid

C40H55NO5 — CID 10009179

IUPAC2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1OCCCCCCCCCC
InChIInChI=1S/C40H55NO5/c1-3-5-7-9-11-13-15-21-29-45-37-28-27-32(31-38(37)46-30-22-16-14-12-10-8-6-4-2)41-39(42)35-25-19-17-23-33(35)34-24-18-20-26-36(34)40(43)44/h17-20,23-28,31H,3-16,21-22,29-30H2,1-2H3,(H,41,42)(H,43,44)
InChIKeySNTYHLUZMABFSP-UHFFFAOYSA-N
MW629.88 g/mol
LogP11.34
Rot. Bonds24

About 2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid

2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid (PubChem CID 10009179) has the molecular formula C40H55NO5 and a molecular weight of 629.88 g/mol. Its IUPAC name is 2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid
PubChem CID10009179
Molecular FormulaC40H55NO5
Molecular Weight629.88 g/mol
Exact Mass629.41
IUPAC Name2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1OCCCCCCCCCC
InChIInChI=1S/C40H55NO5/c1-3-5-7-9-11-13-15-21-29-45-37-28-27-32(31-38(37)46-30-22-16-14-12-10-8-6-4-2)41-39(42)35-25-19-17-23-33(35)34-24-18-20-26-36(34)40(43)44/h17-20,23-28,31H,3-16,21-22,29-30H2,1-2H3,(H,41,42)(H,43,44)
InChIKeySNTYHLUZMABFSP-UHFFFAOYSA-N
XLogP11.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.88
LogP ≤ 511.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid (CID 10009179) is 2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid is CCCCCCCCCCOc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1OCCCCCCCCCC.
What is the InChIKey of 2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid?
The InChIKey is SNTYHLUZMABFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55NO5/c1-3-5-7-9-11-13-15-21-29-45-37-28-27-32(31-38(37)46-30-22-16-14-12-10-8-6-4-2)41-39(42)35-25-19-17-23-33(35)34-24-18-20-26-36(34)40(43)44/h17-20,23-28,31H,3-16,21-22,29-30H2,1-2H3,(H,41,42)(H,43,44).
What are the key properties of 2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid?
2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid has a molecular weight of 629.88 g/mol, XLogP of 11.34, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-didecoxyphenyl)carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 10009179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).