2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

C33H31ClN4O3 — CID 66577179

IUPAC2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(C(N)(C(N)=O)c2cccc3ccccc23)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H31ClN4O3/c1-2-3-15-28-37-30(34)29(33(36,32(35)41)27-14-8-10-22-9-4-5-12-25(22)27)38(28)20-21-16-18-23(19-17-21)24-11-6-7-13-26(24)31(39)40/h4-14,16-19H,2-3,15,20,36H2,1H3,(H2,35,41)(H,39,40)
InChIKeyPEJAFCMTOUOGBH-UHFFFAOYSA-N
MW567.09 g/mol
LogP6.13
Rot. Bonds10

About 2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 66577179) has the molecular formula C33H31ClN4O3 and a molecular weight of 567.09 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID66577179
Molecular FormulaC33H31ClN4O3
Molecular Weight567.09 g/mol
Exact Mass566.21
IUPAC Name2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(C(N)(C(N)=O)c2cccc3ccccc23)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H31ClN4O3/c1-2-3-15-28-37-30(34)29(33(36,32(35)41)27-14-8-10-22-9-4-5-12-25(22)27)38(28)20-21-16-18-23(19-17-21)24-11-6-7-13-26(24)31(39)40/h4-14,16-19H,2-3,15,20,36H2,1H3,(H2,35,41)(H,39,40)
InChIKeyPEJAFCMTOUOGBH-UHFFFAOYSA-N
XLogP6.13
TPSA124.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.09
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 23661551
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 15015216
methyl (2S)-2,4-diamino-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate
CID 90778339
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
2-[4-[[2-butyl-4-chloro-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 155533580

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (CID 66577179) is 2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(Cl)c(C(N)(C(N)=O)c2cccc3ccccc23)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is PEJAFCMTOUOGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4O3/c1-2-3-15-28-37-30(34)29(33(36,32(35)41)27-14-8-10-22-9-4-5-12-25(22)27)38(28)20-21-16-18-23(19-17-21)24-11-6-7-13-26(24)31(39)40/h4-14,16-19H,2-3,15,20,36H2,1H3,(H2,35,41)(H,39,40).
What are the key properties of 2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 567.09 g/mol, XLogP of 6.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66577179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).