prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate

C24H26FNO4 — CID 89048395

IUPACprop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate
SMILESC=C(C)OC(=O)C1CCC(c2ccc(NC(=O)OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C24H26FNO4/c1-16(2)30-23(27)19-10-8-18(9-11-19)20-12-13-22(21(25)14-20)26-24(28)29-15-17-6-4-3-5-7-17/h3-7,12-14,18-19H,1,8-11,15H2,2H3,(H,26,28)
InChIKeyOKRUMHNIKYUEFH-UHFFFAOYSA-N
MW411.47 g/mol
LogP5.93
Rot. Bonds6

About prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate

prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate (PubChem CID 89048395) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate
PubChem CID89048395
Molecular FormulaC24H26FNO4
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Nameprop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate
SMILESC=C(C)OC(=O)C1CCC(c2ccc(NC(=O)OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C24H26FNO4/c1-16(2)30-23(27)19-10-8-18(9-11-19)20-12-13-22(21(25)14-20)26-24(28)29-15-17-6-4-3-5-7-17/h3-7,12-14,18-19H,1,8-11,15H2,2H3,(H,26,28)
InChIKeyOKRUMHNIKYUEFH-UHFFFAOYSA-N
XLogP5.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate (CID 89048395) is prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate is C=C(C)OC(=O)C1CCC(c2ccc(NC(=O)OCc3ccccc3)c(F)c2)CC1.
What is the InChIKey of prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate?
The InChIKey is OKRUMHNIKYUEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4/c1-16(2)30-23(27)19-10-8-18(9-11-19)20-12-13-22(21(25)14-20)26-24(28)29-15-17-6-4-3-5-7-17/h3-7,12-14,18-19H,1,8-11,15H2,2H3,(H,26,28).
What are the key properties of prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate?
prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 89048395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).