4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid

C28H25ClN2O5 — CID 168969782

IUPAC4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(-c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c(C)n2C)cc1Cl
InChIInChI=1S/C28H25ClN2O5/c1-17-21(14-25(31(17)2)22-13-24(29)26(35-3)15-23(22)28(33)34)27(32)30-19-9-11-20(12-10-19)36-16-18-7-5-4-6-8-18/h4-15H,16H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyCRLZKIMVKNXZMQ-UHFFFAOYSA-N
MW504.97 g/mol
LogP6.19
Rot. Bonds8

About 4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid

4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid (PubChem CID 168969782) has the molecular formula C28H25ClN2O5 and a molecular weight of 504.97 g/mol. Its IUPAC name is 4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid
PubChem CID168969782
Molecular FormulaC28H25ClN2O5
Molecular Weight504.97 g/mol
Exact Mass504.15
IUPAC Name4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(-c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c(C)n2C)cc1Cl
InChIInChI=1S/C28H25ClN2O5/c1-17-21(14-25(31(17)2)22-13-24(29)26(35-3)15-23(22)28(33)34)27(32)30-19-9-11-20(12-10-19)36-16-18-7-5-4-6-8-18/h4-15H,16H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyCRLZKIMVKNXZMQ-UHFFFAOYSA-N
XLogP6.19
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid?
The IUPAC name of 4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid (CID 168969782) is 4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid.
What is the SMILES notation for 4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid?
The canonical SMILES for 4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(-c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c(C)n2C)cc1Cl.
What is the InChIKey of 4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid?
The InChIKey is CRLZKIMVKNXZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O5/c1-17-21(14-25(31(17)2)22-13-24(29)26(35-3)15-23(22)28(33)34)27(32)30-19-9-11-20(12-10-19)36-16-18-7-5-4-6-8-18/h4-15H,16H2,1-3H3,(H,30,32)(H,33,34).
What are the key properties of 4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid?
4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid has a molecular weight of 504.97 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-methoxybenzoic acid is sourced from PubChem (CID 168969782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).