2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid

C24H21ClFNO4 — CID 70670132

IUPAC2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid
SMILESCCCCOc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C24H21ClFNO4/c1-2-3-11-31-17-8-6-7-15(12-17)16-13-20(25)22(21(26)14-16)27-23(28)18-9-4-5-10-19(18)24(29)30/h4-10,12-14H,2-3,11H2,1H3,(H,27,28)(H,29,30)
InChIKeyYETZVOVKXKTYRX-UHFFFAOYSA-N
MW441.89 g/mol
LogP6.28
Rot. Bonds8

About 2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid

2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid (PubChem CID 70670132) has the molecular formula C24H21ClFNO4 and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid
PubChem CID70670132
Molecular FormulaC24H21ClFNO4
Molecular Weight441.89 g/mol
Exact Mass441.11
IUPAC Name2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid
SMILESCCCCOc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C24H21ClFNO4/c1-2-3-11-31-17-8-6-7-15(12-17)16-13-20(25)22(21(26)14-16)27-23(28)18-9-4-5-10-19(18)24(29)30/h4-10,12-14H,2-3,11H2,1H3,(H,27,28)(H,29,30)
InChIKeyYETZVOVKXKTYRX-UHFFFAOYSA-N
XLogP6.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid (CID 70670132) is 2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid is CCCCOc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid?
The InChIKey is YETZVOVKXKTYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO4/c1-2-3-11-31-17-8-6-7-15(12-17)16-13-20(25)22(21(26)14-16)27-23(28)18-9-4-5-10-19(18)24(29)30/h4-10,12-14H,2-3,11H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid?
2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid has a molecular weight of 441.89 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 70670132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).