(4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate

C24H17NO4 — CID 167287450

IUPAC(4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESN#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)Oc1ccc(C=O)cc1
InChIInChI=1S/C24H17NO4/c25-15-21(24(27)29-23-12-8-19(16-26)9-13-23)14-18-6-10-22(11-7-18)28-17-20-4-2-1-3-5-20/h1-14,16H,17H2/b21-14+
InChIKeyDWFQHXOCEMPDIN-KGENOOAVSA-N
MW383.40 g/mol
LogP4.59
Rot. Bonds7

About (4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate

(4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 167287450) has the molecular formula C24H17NO4 and a molecular weight of 383.40 g/mol. Its IUPAC name is (4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID167287450
Molecular FormulaC24H17NO4
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Name(4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESN#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)Oc1ccc(C=O)cc1
InChIInChI=1S/C24H17NO4/c25-15-21(24(27)29-23-12-8-19(16-26)9-13-23)14-18-6-10-22(11-7-18)28-17-20-4-2-1-3-5-20/h1-14,16H,17H2/b21-14+
InChIKeyDWFQHXOCEMPDIN-KGENOOAVSA-N
XLogP4.59
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate
CID 4062977
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7028674
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 21381973
ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate
CID 177387201
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123934625
propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 18230863
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
(4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate
CID 730558

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate (CID 167287450) is (4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate is N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)Oc1ccc(C=O)cc1.
What is the InChIKey of (4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is DWFQHXOCEMPDIN-KGENOOAVSA-N. The full InChI is InChI=1S/C24H17NO4/c25-15-21(24(27)29-23-12-8-19(16-26)9-13-23)14-18-6-10-22(11-7-18)28-17-20-4-2-1-3-5-20/h1-14,16H,17H2/b21-14+.
What are the key properties of (4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate?
(4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 383.40 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 167287450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).