(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid

C30H29ClFNO3 — CID 126657734

IUPAC(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(\c2ccc(F)cc2Cl)C2CCC2)C2C=CC(N3CCOCC3)=C2)cc1
InChIInChI=1S/C30H29ClFNO3/c31-27-19-24(32)10-12-26(27)30(21-2-1-3-21)29(22-7-4-20(5-8-22)6-13-28(34)35)23-9-11-25(18-23)33-14-16-36-17-15-33/h4-13,18-19,21,23H,1-3,14-17H2,(H,34,35)/b13-6+,30-29+
InChIKeyFKFPXYLTRKMLIP-JJAKXVQJSA-N
MW506.02 g/mol
LogP6.69
Rot. Bonds7

About (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 126657734) has the molecular formula C30H29ClFNO3 and a molecular weight of 506.02 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID126657734
Molecular FormulaC30H29ClFNO3
Molecular Weight506.02 g/mol
Exact Mass505.18
IUPAC Name(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(\c2ccc(F)cc2Cl)C2CCC2)C2C=CC(N3CCOCC3)=C2)cc1
InChIInChI=1S/C30H29ClFNO3/c31-27-19-24(32)10-12-26(27)30(21-2-1-3-21)29(22-7-4-20(5-8-22)6-13-28(34)35)23-9-11-25(18-23)33-14-16-36-17-15-33/h4-13,18-19,21,23H,1-3,14-17H2,(H,34,35)/b13-6+,30-29+
InChIKeyFKFPXYLTRKMLIP-JJAKXVQJSA-N
XLogP6.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.02
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

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3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(7-hydroxy-1-benzofuran-3-yl)ethenyl]phenyl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid (CID 126657734) is (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(F)cc2Cl)C2CCC2)C2C=CC(N3CCOCC3)=C2)cc1.
What is the InChIKey of (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is FKFPXYLTRKMLIP-JJAKXVQJSA-N. The full InChI is InChI=1S/C30H29ClFNO3/c31-27-19-24(32)10-12-26(27)30(21-2-1-3-21)29(22-7-4-20(5-8-22)6-13-28(34)35)23-9-11-25(18-23)33-14-16-36-17-15-33/h4-13,18-19,21,23H,1-3,14-17H2,(H,34,35)/b13-6+,30-29+.
What are the key properties of (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 506.02 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-morpholin-4-ylcyclopenta-2,4-dien-1-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 126657734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).