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

C30H40N2O4 — CID 90644593

IUPAC2-[4-[4-[4-(heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCCCCCCCNC(=O)N1CCOc2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21
InChIInChI=1S/C30H40N2O4/c1-2-3-4-5-6-17-31-30(35)32-18-19-36-28-21-26(15-16-27(28)32)25-13-11-24(12-14-25)23-9-7-22(8-10-23)20-29(33)34/h11-16,21-23H,2-10,17-20H2,1H3,(H,31,35)(H,33,34)
InChIKeyNGNUMTIXMPRBAL-UHFFFAOYSA-N
MW492.66 g/mol
LogP6.98
Rot. Bonds10

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

2-[4-[4-[4-(heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 90644593) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is 2-[4-[4-[4-(heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID90644593
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name2-[4-[4-[4-(heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCCCCCCCNC(=O)N1CCOc2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21
InChIInChI=1S/C30H40N2O4/c1-2-3-4-5-6-17-31-30(35)32-18-19-36-28-21-26(15-16-27(28)32)25-13-11-24(12-14-25)23-9-7-22(8-10-23)20-29(33)34/h11-16,21-23H,2-10,17-20H2,1H3,(H,31,35)(H,33,34)
InChIKeyNGNUMTIXMPRBAL-UHFFFAOYSA-N
XLogP6.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 90644593) is 2-[4-[4-[4-(heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is CCCCCCCNC(=O)N1CCOc2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21.
What is the InChIKey of 2-[4-[4-[4-(heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is NGNUMTIXMPRBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-2-3-4-5-6-17-31-30(35)32-18-19-36-28-21-26(15-16-27(28)32)25-13-11-24(12-14-25)23-9-7-22(8-10-23)20-29(33)34/h11-16,21-23H,2-10,17-20H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 2-[4-[4-[4-(heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-(heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 492.66 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 90644593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).