[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate

C24H20N2O5 — CID 19212582

IUPAC[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C24H20N2O5/c1-2-3-12-26-22(27)18(15-25)13-16-8-10-19(11-9-16)30-23(28)20-14-17-6-4-5-7-21(17)31-24(20)29/h4-11,13-14H,2-3,12H2,1H3,(H,26,27)/b18-13+
InChIKeyYIXYVXZUFCWZJM-QGOAFFKASA-N
MW416.43 g/mol
LogP3.84
Rot. Bonds7

About [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate

[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate (PubChem CID 19212582) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate
PubChem CID19212582
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C24H20N2O5/c1-2-3-12-26-22(27)18(15-25)13-16-8-10-19(11-9-16)30-23(28)20-14-17-6-4-5-7-21(17)31-24(20)29/h4-11,13-14H,2-3,12H2,1H3,(H,26,27)/b18-13+
InChIKeyYIXYVXZUFCWZJM-QGOAFFKASA-N
XLogP3.84
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.84
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': 'cumarine', '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-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 19189300
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 19211592
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate
CID 19207246
[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 2954125
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-oxochromene-3-carboxylate
CID 19196290
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 1188804
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19217374
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-oxochromene-3-carboxylate
CID 1193414
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate
CID 19186599
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19218149
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 19185499

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate (CID 19212582) is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate is CCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate?
The InChIKey is YIXYVXZUFCWZJM-QGOAFFKASA-N. The full InChI is InChI=1S/C24H20N2O5/c1-2-3-12-26-22(27)18(15-25)13-16-8-10-19(11-9-16)30-23(28)20-14-17-6-4-5-7-21(17)31-24(20)29/h4-11,13-14H,2-3,12H2,1H3,(H,26,27)/b18-13+.
What are the key properties of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate?
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 3.84, 7 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] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 19212582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).