2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid

C24H22N2O7 — CID 126072320

IUPAC2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)OC)cc2)cc(OC)c1OCC(=O)O
InChIInChI=1S/C24H22N2O7/c1-4-5-17-10-15(12-20(31-2)22(17)33-14-21(27)28)11-18(13-25)23(29)26-19-8-6-16(7-9-19)24(30)32-3/h4,6-12H,1,5,14H2,2-3H3,(H,26,29)(H,27,28)/b18-11+
InChIKeyLCKBVGHFSSBVKV-WOJGMQOQSA-N
MW450.45 g/mol
LogP3.22
Rot. Bonds10

About 2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid

2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid (PubChem CID 126072320) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
PubChem CID126072320
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Name2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)OC)cc2)cc(OC)c1OCC(=O)O
InChIInChI=1S/C24H22N2O7/c1-4-5-17-10-15(12-20(31-2)22(17)33-14-21(27)28)11-18(13-25)23(29)26-19-8-6-16(7-9-19)24(30)32-3/h4,6-12H,1,5,14H2,2-3H3,(H,26,29)(H,27,28)/b18-11+
InChIKeyLCKBVGHFSSBVKV-WOJGMQOQSA-N
XLogP3.22
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(E)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)prop-2-enoyl]amino]benzoate
CID 126074123
(E)-2-cyano-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126081202
methyl 4-[[(E)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enoyl]amino]benzoate
CID 126079548
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126223904
methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126047149
(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 124534485
2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126079535
(E)-2-cyano-3-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126075081
4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 24582761
2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1118783
methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 124644742
N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 3985139

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid (CID 126072320) is 2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid is C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)OC)cc2)cc(OC)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
The InChIKey is LCKBVGHFSSBVKV-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-4-5-17-10-15(12-20(31-2)22(17)33-14-21(27)28)11-18(13-25)23(29)26-19-8-6-16(7-9-19)24(30)32-3/h4,6-12H,1,5,14H2,2-3H3,(H,26,29)(H,27,28)/b18-11+.
What are the key properties of 2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid has a molecular weight of 450.45 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid is sourced from PubChem (CID 126072320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).