2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

C27H26N2O5 — CID 71061587

IUPAC2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3ccc4c(c3)CCC(C)(CC(=O)O)C4=O)cc2)c1
InChIInChI=1S/C27H26N2O5/c1-27(16-24(30)31)13-12-19-14-18(8-11-23(19)25(27)32)17-6-9-20(10-7-17)28-26(33)29-21-4-3-5-22(15-21)34-2/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,31)(H2,28,29,33)
InChIKeyNYJBKDQQEBZXNF-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.62
Rot. Bonds6

About 2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71061587) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID71061587
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3ccc4c(c3)CCC(C)(CC(=O)O)C4=O)cc2)c1
InChIInChI=1S/C27H26N2O5/c1-27(16-24(30)31)13-12-19-14-18(8-11-23(19)25(27)32)17-6-9-20(10-7-17)28-26(33)29-21-4-3-5-22(15-21)34-2/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,31)(H2,28,29,33)
InChIKeyNYJBKDQQEBZXNF-UHFFFAOYSA-N
XLogP5.62
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71061587) is 2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is COc1cccc(NC(=O)Nc2ccc(-c3ccc4c(c3)CCC(C)(CC(=O)O)C4=O)cc2)c1.
What is the InChIKey of 2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is NYJBKDQQEBZXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-27(16-24(30)31)13-12-19-14-18(8-11-23(19)25(27)32)17-6-9-20(10-7-17)28-26(33)29-21-4-3-5-22(15-21)34-2/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,31)(H2,28,29,33).
What are the key properties of 2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 458.51 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71061587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).