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

C34H29NO8 — CID 70133808

IUPAC3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
SMILESCc1ccc(Oc2cccc(CN(C(=O)c3c(C(=O)O)ccc(C(=O)O)c3C(=O)O)[C@H]3CCCc4ccccc43)c2)cc1
InChIInChI=1S/C34H29NO8/c1-20-12-14-23(15-13-20)43-24-9-4-6-21(18-24)19-35(28-11-5-8-22-7-2-3-10-25(22)28)31(36)29-26(32(37)38)16-17-27(33(39)40)30(29)34(41)42/h2-4,6-7,9-10,12-18,28H,5,8,11,19H2,1H3,(H,37,38)(H,39,40)(H,41,42)/t28-/m0/s1
InChIKeyQJWKBWWFFCISJH-NDEPHWFRSA-N
MW579.61 g/mol
LogP6.60
Rot. Bonds9

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

3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid (PubChem CID 70133808) has the molecular formula C34H29NO8 and a molecular weight of 579.61 g/mol. Its IUPAC name is 3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
PubChem CID70133808
Molecular FormulaC34H29NO8
Molecular Weight579.61 g/mol
Exact Mass579.19
IUPAC Name3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
SMILESCc1ccc(Oc2cccc(CN(C(=O)c3c(C(=O)O)ccc(C(=O)O)c3C(=O)O)[C@H]3CCCc4ccccc43)c2)cc1
InChIInChI=1S/C34H29NO8/c1-20-12-14-23(15-13-20)43-24-9-4-6-21(18-24)19-35(28-11-5-8-22-7-2-3-10-25(22)28)31(36)29-26(32(37)38)16-17-27(33(39)40)30(29)34(41)42/h2-4,6-7,9-10,12-18,28H,5,8,11,19H2,1H3,(H,37,38)(H,39,40)(H,41,42)/t28-/m0/s1
InChIKeyQJWKBWWFFCISJH-NDEPHWFRSA-N
XLogP6.60
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid (CID 70133808) is 3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid is Cc1ccc(Oc2cccc(CN(C(=O)c3c(C(=O)O)ccc(C(=O)O)c3C(=O)O)[C@H]3CCCc4ccccc43)c2)cc1.
What is the InChIKey of 3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The InChIKey is QJWKBWWFFCISJH-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H29NO8/c1-20-12-14-23(15-13-20)43-24-9-4-6-21(18-24)19-35(28-11-5-8-22-7-2-3-10-25(22)28)31(36)29-26(32(37)38)16-17-27(33(39)40)30(29)34(41)42/h2-4,6-7,9-10,12-18,28H,5,8,11,19H2,1H3,(H,37,38)(H,39,40)(H,41,42)/t28-/m0/s1.
What are the key properties of 3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid has a molecular weight of 579.61 g/mol, XLogP of 6.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methylphenoxy)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 70133808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).