5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid

C33H26ClNO7 — CID 10281827

IUPAC5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2ccc(-c3ccccc3Cl)cc2)[C@H]2CCCc3ccccc32)cc1C(=O)O
InChIInChI=1S/C33H26ClNO7/c34-28-10-4-3-8-22(28)21-14-12-19(13-15-21)18-35(29-11-5-7-20-6-1-2-9-23(20)29)30(36)24-16-26(32(39)40)27(33(41)42)17-25(24)31(37)38/h1-4,6,8-10,12-17,29H,5,7,11,18H2,(H,37,38)(H,39,40)(H,41,42)/t29-/m0/s1
InChIKeyFRVLEGQURZGIEX-LJAQVGFWSA-N
MW584.02 g/mol
LogP6.82
Rot. Bonds8

About 5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid

5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid (PubChem CID 10281827) has the molecular formula C33H26ClNO7 and a molecular weight of 584.02 g/mol. Its IUPAC name is 5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
PubChem CID10281827
Molecular FormulaC33H26ClNO7
Molecular Weight584.02 g/mol
Exact Mass583.14
IUPAC Name5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2ccc(-c3ccccc3Cl)cc2)[C@H]2CCCc3ccccc32)cc1C(=O)O
InChIInChI=1S/C33H26ClNO7/c34-28-10-4-3-8-22(28)21-14-12-19(13-15-21)18-35(29-11-5-7-20-6-1-2-9-23(20)29)30(36)24-16-26(32(39)40)27(33(41)42)17-25(24)31(37)38/h1-4,6,8-10,12-17,29H,5,7,11,18H2,(H,37,38)(H,39,40)(H,41,42)/t29-/m0/s1
InChIKeyFRVLEGQURZGIEX-LJAQVGFWSA-N
XLogP6.82
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.02
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid (CID 10281827) is 5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2ccc(-c3ccccc3Cl)cc2)[C@H]2CCCc3ccccc32)cc1C(=O)O.
What is the InChIKey of 5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The InChIKey is FRVLEGQURZGIEX-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H26ClNO7/c34-28-10-4-3-8-22(28)21-14-12-19(13-15-21)18-35(29-11-5-7-20-6-1-2-9-23(20)29)30(36)24-16-26(32(39)40)27(33(41)42)17-25(24)31(37)38/h1-4,6,8-10,12-17,29H,5,7,11,18H2,(H,37,38)(H,39,40)(H,41,42)/t29-/m0/s1.
What are the key properties of 5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid has a molecular weight of 584.02 g/mol, XLogP of 6.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-chlorophenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 10281827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).