2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid

C30H30N2O6 — CID 58064438

IUPAC2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3C(=O)O)cc2)CC1
InChIInChI=1S/C30H30N2O6/c33-28(34)17-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-14-26-27(18-23)38-16-15-32(26)30(37)31-25-4-2-1-3-24(25)29(35)36/h1-4,9-14,18-20H,5-8,15-17H2,(H,31,37)(H,33,34)(H,35,36)
InChIKeyYMJBMVLHARZAQI-UHFFFAOYSA-N
MW514.58 g/mol
LogP6.23
Rot. Bonds6

About 2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid

2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid (PubChem CID 58064438) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid
PubChem CID58064438
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3C(=O)O)cc2)CC1
InChIInChI=1S/C30H30N2O6/c33-28(34)17-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-14-26-27(18-23)38-16-15-32(26)30(37)31-25-4-2-1-3-24(25)29(35)36/h1-4,9-14,18-20H,5-8,15-17H2,(H,31,37)(H,33,34)(H,35,36)
InChIKeyYMJBMVLHARZAQI-UHFFFAOYSA-N
XLogP6.23
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid (CID 58064438) is 2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3C(=O)O)cc2)CC1.
What is the InChIKey of 2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid?
The InChIKey is YMJBMVLHARZAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c33-28(34)17-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-14-26-27(18-23)38-16-15-32(26)30(37)31-25-4-2-1-3-24(25)29(35)36/h1-4,9-14,18-20H,5-8,15-17H2,(H,31,37)(H,33,34)(H,35,36).
What are the key properties of 2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid?
2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid has a molecular weight of 514.58 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 58064438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).