[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate

C32H26N2O5 — CID 19197437

IUPAC[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1ccc(COc2ccc(/C=C/C(=O)Oc3ccc(/C=C(\C#N)C(=O)NCc4ccco4)cc3)cc2)cc1
InChIInChI=1S/C32H26N2O5/c1-23-4-6-26(7-5-23)22-38-28-13-8-24(9-14-28)12-17-31(35)39-29-15-10-25(11-16-29)19-27(20-33)32(36)34-21-30-3-2-18-37-30/h2-19H,21-22H2,1H3,(H,34,36)/b17-12+,27-19+
InChIKeyAKQOEYFSYQNJTG-UUELZVTLSA-N
MW518.57 g/mol
LogP6.01
Rot. Bonds10

About [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 19197437) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
PubChem CID19197437
Molecular FormulaC32H26N2O5
Molecular Weight518.57 g/mol
Exact Mass518.18
IUPAC Name[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1ccc(COc2ccc(/C=C/C(=O)Oc3ccc(/C=C(\C#N)C(=O)NCc4ccco4)cc3)cc2)cc1
InChIInChI=1S/C32H26N2O5/c1-23-4-6-26(7-5-23)22-38-28-13-8-24(9-14-28)12-17-31(35)39-29-15-10-25(11-16-29)19-27(20-33)32(36)34-21-30-3-2-18-37-30/h2-19H,21-22H2,1H3,(H,34,36)/b17-12+,27-19+
InChIKeyAKQOEYFSYQNJTG-UUELZVTLSA-N
XLogP6.01
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195054
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
CID 19195328
(Z)-3-(4-butoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 19175664
2-cyano-N-(furan-2-ylmethyl)-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 4617800
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 19196269
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 19195311
2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4809578
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195004
2-cyano-N-(furan-2-ylmethyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 4815927
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 4992063
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate
CID 19203339

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate (CID 19197437) is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate is Cc1ccc(COc2ccc(/C=C/C(=O)Oc3ccc(/C=C(\C#N)C(=O)NCc4ccco4)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is AKQOEYFSYQNJTG-UUELZVTLSA-N. The full InChI is InChI=1S/C32H26N2O5/c1-23-4-6-26(7-5-23)22-38-28-13-8-24(9-14-28)12-17-31(35)39-29-15-10-25(11-16-29)19-27(20-33)32(36)34-21-30-3-2-18-37-30/h2-19H,21-22H2,1H3,(H,34,36)/b17-12+,27-19+.
What are the key properties of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 518.57 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 19197437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).