2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

C31H32F2N2O4 — CID 58064635

IUPAC2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCCC1CN(C(=O)Nc2ccc(F)c(F)c2)c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cc2O1
InChIInChI=1S/C31H32F2N2O4/c1-2-25-18-35(31(38)34-24-12-13-26(32)27(33)17-24)28-14-11-23(16-29(28)39-25)22-9-7-21(8-10-22)20-5-3-19(4-6-20)15-30(36)37/h7-14,16-17,19-20,25H,2-6,15,18H2,1H3,(H,34,38)(H,36,37)
InChIKeyKWCDGWBIQFBHGG-UHFFFAOYSA-N
MW534.60 g/mol
LogP7.59
Rot. Bonds6

About 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064635) has the molecular formula C31H32F2N2O4 and a molecular weight of 534.60 g/mol. Its IUPAC name is 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064635
Molecular FormulaC31H32F2N2O4
Molecular Weight534.60 g/mol
Exact Mass534.23
IUPAC Name2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCCC1CN(C(=O)Nc2ccc(F)c(F)c2)c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cc2O1
InChIInChI=1S/C31H32F2N2O4/c1-2-25-18-35(31(38)34-24-12-13-26(32)27(33)17-24)28-14-11-23(16-29(28)39-25)22-9-7-21(8-10-22)20-5-3-19(4-6-20)15-30(36)37/h7-14,16-17,19-20,25H,2-6,15,18H2,1H3,(H,34,38)(H,36,37)
InChIKeyKWCDGWBIQFBHGG-UHFFFAOYSA-N
XLogP7.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 58064635) is 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is CCC1CN(C(=O)Nc2ccc(F)c(F)c2)c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cc2O1.
What is the InChIKey of 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is KWCDGWBIQFBHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O4/c1-2-25-18-35(31(38)34-24-12-13-26(32)27(33)17-24)28-14-11-23(16-29(28)39-25)22-9-7-21(8-10-22)20-5-3-19(4-6-20)15-30(36)37/h7-14,16-17,19-20,25H,2-6,15,18H2,1H3,(H,34,38)(H,36,37).
What are the key properties of 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 534.60 g/mol, XLogP of 7.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).