[4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate

C21H16O4 — CID 7285122

IUPAC[4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
SMILESCc1ccc(C(=O)/C=C\c2ccc(OC(=O)c3ccco3)cc2)cc1
InChIInChI=1S/C21H16O4/c1-15-4-9-17(10-5-15)19(22)13-8-16-6-11-18(12-7-16)25-21(23)20-3-2-14-24-20/h2-14H,1H3/b13-8-
InChIKeySQTDGQOHRFSBJZ-JYRVWZFOSA-N
MW332.36 g/mol
LogP4.70
Rot. Bonds5

About [4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate

[4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate (PubChem CID 7285122) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is [4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
PubChem CID7285122
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name[4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
SMILESCc1ccc(C(=O)/C=C\c2ccc(OC(=O)c3ccco3)cc2)cc1
InChIInChI=1S/C21H16O4/c1-15-4-9-17(10-5-15)19(22)13-8-16-6-11-18(12-7-16)25-21(23)20-3-2-14-24-20/h2-14H,1H3/b13-8-
InChIKeySQTDGQOHRFSBJZ-JYRVWZFOSA-N
XLogP4.70
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
(Z)-1-(furan-2-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 92909359
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 6267304
methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate
CID 6264432
bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one);ethane;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;bis(1-methyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]benzene);(E)-3-(4-methylphenyl)-1-[4-(4-methylphenyl)phenyl]prop-2-en-1-one;bis((4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate)
CID 158344042
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3491637
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
(4-methylphenyl) 4-(furan-2-carbonylamino)benzoate
CID 23995743
bis(bis(4-methylphenyl)diazene);bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one)
CID 159108688

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate (CID 7285122) is [4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate is Cc1ccc(C(=O)/C=C\c2ccc(OC(=O)c3ccco3)cc2)cc1.
What is the InChIKey of [4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate?
The InChIKey is SQTDGQOHRFSBJZ-JYRVWZFOSA-N. The full InChI is InChI=1S/C21H16O4/c1-15-4-9-17(10-5-15)19(22)13-8-16-6-11-18(12-7-16)25-21(23)20-3-2-14-24-20/h2-14H,1H3/b13-8-.
What are the key properties of [4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate?
[4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 7285122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).