5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid

C29H23N5O4 — CID 67768200

IUPAC5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)ccc1-n1cnnn1
InChIInChI=1S/C29H23N5O4/c35-28(23-13-16-27(26(17-23)29(36)37)34-20-30-31-32-34)33(18-21-7-3-1-4-8-21)19-22-11-14-25(15-12-22)38-24-9-5-2-6-10-24/h1-17,20H,18-19H2,(H,36,37)
InChIKeyUSVPCSKJESLINM-UHFFFAOYSA-N
MW505.53 g/mol
LogP5.00
Rot. Bonds9

About 5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid

5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid (PubChem CID 67768200) has the molecular formula C29H23N5O4 and a molecular weight of 505.53 g/mol. Its IUPAC name is 5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid
PubChem CID67768200
Molecular FormulaC29H23N5O4
Molecular Weight505.53 g/mol
Exact Mass505.18
IUPAC Name5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)ccc1-n1cnnn1
InChIInChI=1S/C29H23N5O4/c35-28(23-13-16-27(26(17-23)29(36)37)34-20-30-31-32-34)33(18-21-7-3-1-4-8-21)19-22-11-14-25(15-12-22)38-24-9-5-2-6-10-24/h1-17,20H,18-19H2,(H,36,37)
InChIKeyUSVPCSKJESLINM-UHFFFAOYSA-N
XLogP5.00
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dibenzyl-3-(tetrazol-1-yl)benzamide
CID 51147950
4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid
CID 67767368
dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
CID 67767744
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
CID 67767390
N,N-dibenzyl-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 7769206
5-[benzyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoic acid
CID 74221821
5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67768198
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
5-fluoro-N-(2-phenylethyl)-2-(tetrazol-1-yl)benzamide
CID 42534608
methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate
CID 67768058
5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67768087

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid (CID 67768200) is 5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid is O=C(O)c1cc(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)ccc1-n1cnnn1.
What is the InChIKey of 5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid?
The InChIKey is USVPCSKJESLINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O4/c35-28(23-13-16-27(26(17-23)29(36)37)34-20-30-31-32-34)33(18-21-7-3-1-4-8-21)19-22-11-14-25(15-12-22)38-24-9-5-2-6-10-24/h1-17,20H,18-19H2,(H,36,37).
What are the key properties of 5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid?
5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid has a molecular weight of 505.53 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 67768200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).