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

C33H26ClNO8 — CID 10196854

IUPAC5-[[3-(4-chlorophenoxy)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(Cc2cccc(Oc3ccc(Cl)cc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O
InChIInChI=1S/C33H26ClNO8/c34-21-11-13-22(14-12-21)43-23-8-3-5-19(15-23)18-35(29-10-4-7-20-6-1-2-9-24(20)29)30(36)25-16-27(32(39)40)28(33(41)42)17-26(25)31(37)38/h1-3,5-6,8-9,11-17,29H,4,7,10,18H2,(H,37,38)(H,39,40)(H,41,42)/t29-/m0/s1
InChIKeyDIGZPVXJXXYHDB-LJAQVGFWSA-N
MW600.02 g/mol
LogP6.95
Rot. Bonds9

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

5-[[3-(4-chlorophenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid (PubChem CID 10196854) has the molecular formula C33H26ClNO8 and a molecular weight of 600.02 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-[[3-(4-chlorophenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
PubChem CID10196854
Molecular FormulaC33H26ClNO8
Molecular Weight600.02 g/mol
Exact Mass599.13
IUPAC Name5-[[3-(4-chlorophenoxy)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(Cc2cccc(Oc3ccc(Cl)cc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O
InChIInChI=1S/C33H26ClNO8/c34-21-11-13-22(14-12-21)43-23-8-3-5-19(15-23)18-35(29-10-4-7-20-6-1-2-9-24(20)29)30(36)25-16-27(32(39)40)28(33(41)42)17-26(25)31(37)38/h1-3,5-6,8-9,11-17,29H,4,7,10,18H2,(H,37,38)(H,39,40)(H,41,42)/t29-/m0/s1
InChIKeyDIGZPVXJXXYHDB-LJAQVGFWSA-N
XLogP6.95
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.02
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid
CID 10280337
4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 10234057
3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 70133808
5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 87964454
5-[[4-(4-methoxyphenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 10167074
4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 10169134
2-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]terephthalic acid
CID 10233912
5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 87964534
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
N'-benzyl-N'-(1,2,3,4-tetrahydronaphthalen-1-yl)oxamide
CID 169111215
3-fluoro-N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 42697034
4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1-phenylethyl)benzamide
CID 42657158

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorophenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 5-[[3-(4-chlorophenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid (CID 10196854) is 5-[[3-(4-chlorophenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5-[[3-(4-chlorophenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 5-[[3-(4-chlorophenoxy)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(Cc2cccc(Oc3ccc(Cl)cc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O.
What is the InChIKey of 5-[[3-(4-chlorophenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The InChIKey is DIGZPVXJXXYHDB-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H26ClNO8/c34-21-11-13-22(14-12-21)43-23-8-3-5-19(15-23)18-35(29-10-4-7-20-6-1-2-9-24(20)29)30(36)25-16-27(32(39)40)28(33(41)42)17-26(25)31(37)38/h1-3,5-6,8-9,11-17,29H,4,7,10,18H2,(H,37,38)(H,39,40)(H,41,42)/t29-/m0/s1.
What are the key properties of 5-[[3-(4-chlorophenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
5-[[3-(4-chlorophenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid has a molecular weight of 600.02 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-chlorophenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 10196854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).