benzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate

C27H25FN2O4 — CID 12005592

IUPACbenzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate
SMILESO=C(CCCNC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H25FN2O4/c28-23-15-13-20(14-16-23)18-24(30-26(32)22-10-5-2-6-11-22)27(33)29-17-7-12-25(31)34-19-21-8-3-1-4-9-21/h1-6,8-11,13-16,18H,7,12,17,19H2,(H,29,33)(H,30,32)/b24-18-
InChIKeyJINOVZVARFKKOM-MOHJPFBDSA-N
MW460.51 g/mol
LogP4.24
Rot. Bonds10

About benzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate

benzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate (PubChem CID 12005592) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is benzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate
PubChem CID12005592
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Namebenzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate
SMILESO=C(CCCNC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H25FN2O4/c28-23-15-13-20(14-16-23)18-24(30-26(32)22-10-5-2-6-11-22)27(33)29-17-7-12-25(31)34-19-21-8-3-1-4-9-21/h1-6,8-11,13-16,18H,7,12,17,19H2,(H,29,33)(H,30,32)/b24-18-
InChIKeyJINOVZVARFKKOM-MOHJPFBDSA-N
XLogP4.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate?
The IUPAC name of benzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate (CID 12005592) is benzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate.
What is the SMILES notation for benzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate?
The canonical SMILES for benzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate is O=C(CCCNC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate?
The InChIKey is JINOVZVARFKKOM-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H25FN2O4/c28-23-15-13-20(14-16-23)18-24(30-26(32)22-10-5-2-6-11-22)27(33)29-17-7-12-25(31)34-19-21-8-3-1-4-9-21/h1-6,8-11,13-16,18H,7,12,17,19H2,(H,29,33)(H,30,32)/b24-18-.
What are the key properties of benzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate?
benzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate has a molecular weight of 460.51 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]butanoate is sourced from PubChem (CID 12005592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).