2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid

C27H25ClN2O6 — CID 118738125

IUPAC2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid
SMILESCOc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIInChI=1S/C27H25ClN2O6/c1-27(2)21-10-6-17(25(33)29-20-8-4-16(5-9-20)12-24(31)32)14-22(21)30(26(34)36-27)15-18-13-19(28)7-11-23(18)35-3/h4-11,13-14H,12,15H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyBMAPTMIYKBKZEC-UHFFFAOYSA-N
MW508.96 g/mol
LogP5.62
Rot. Bonds7

About 2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid

2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid (PubChem CID 118738125) has the molecular formula C27H25ClN2O6 and a molecular weight of 508.96 g/mol. Its IUPAC name is 2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid
PubChem CID118738125
Molecular FormulaC27H25ClN2O6
Molecular Weight508.96 g/mol
Exact Mass508.14
IUPAC Name2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid
SMILESCOc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIInChI=1S/C27H25ClN2O6/c1-27(2)21-10-6-17(25(33)29-20-8-4-16(5-9-20)12-24(31)32)14-22(21)30(26(34)36-27)15-18-13-19(28)7-11-23(18)35-3/h4-11,13-14H,12,15H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyBMAPTMIYKBKZEC-UHFFFAOYSA-N
XLogP5.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid (CID 118738125) is 2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid is COc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21.
What is the InChIKey of 2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid?
The InChIKey is BMAPTMIYKBKZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O6/c1-27(2)21-10-6-17(25(33)29-20-8-4-16(5-9-20)12-24(31)32)14-22(21)30(26(34)36-27)15-18-13-19(28)7-11-23(18)35-3/h4-11,13-14H,12,15H2,1-3H3,(H,29,33)(H,31,32).
What are the key properties of 2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid?
2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid has a molecular weight of 508.96 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 118738125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).