[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate

C31H30N2O5 — CID 19212219

IUPAC[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C31H30N2O5/c1-3-4-18-33-31(35)26(21-32)19-23-10-14-27(15-11-23)38-30(34)17-13-24-12-16-28(29(20-24)36-2)37-22-25-8-6-5-7-9-25/h5-17,19-20H,3-4,18,22H2,1-2H3,(H,33,35)/b17-13+,26-19+
InChIKeyQAQYHEIKQCCPPV-HSKHQUHESA-N
MW510.59 g/mol
LogP5.72
Rot. Bonds12

About [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate

[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 19212219) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID19212219
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C31H30N2O5/c1-3-4-18-33-31(35)26(21-32)19-23-10-14-27(15-11-23)38-30(34)17-13-24-12-16-28(29(20-24)36-2)37-22-25-8-6-5-7-9-25/h5-17,19-20H,3-4,18,22H2,1-2H3,(H,33,35)/b17-13+,26-19+
InChIKeyQAQYHEIKQCCPPV-HSKHQUHESA-N
XLogP5.72
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 19185082
methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
CID 1180283
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19178249
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 3140796
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 19211827
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126244952
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19217374
(Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 19183825
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 44807233
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate (CID 19212219) is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate is CCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is QAQYHEIKQCCPPV-HSKHQUHESA-N. The full InChI is InChI=1S/C31H30N2O5/c1-3-4-18-33-31(35)26(21-32)19-23-10-14-27(15-11-23)38-30(34)17-13-24-12-16-28(29(20-24)36-2)37-22-25-8-6-5-7-9-25/h5-17,19-20H,3-4,18,22H2,1-2H3,(H,33,35)/b17-13+,26-19+.
What are the key properties of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 510.59 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19212219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).