4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one

C36H35N5O5 — CID 136650704

IUPAC4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1ccc(/N=N/c2ccccc2)cc1.Cc1ccccc1/N=N/c1cc(CCNC(=O)C=CC(=O)O)ccc1O
InChIInChI=1S/C19H19N3O4.C17H16N2O/c1-13-4-2-3-5-15(13)21-22-16-12-14(6-7-17(16)23)10-11-20-18(24)8-9-19(25)26;1-2-6-17(20)13-14-9-11-16(12-10-14)19-18-15-7-4-3-5-8-15/h2-9,12,23H,10-11H2,1H3,(H,20,24)(H,25,26);2-5,7-12H,1,6,13H2/b9-8?,22-21+;19-18+
InChIKeyXHSUWOLNVUWNNK-XBHPMLSHSA-N
MW617.71 g/mol
LogP8.21
Rot. Bonds13

About 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one

4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one (PubChem CID 136650704) has the molecular formula C36H35N5O5 and a molecular weight of 617.71 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one.

Molecular Properties

Compound Name4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one
PubChem CID136650704
Molecular FormulaC36H35N5O5
Molecular Weight617.71 g/mol
Exact Mass617.26
IUPAC Name4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1ccc(/N=N/c2ccccc2)cc1.Cc1ccccc1/N=N/c1cc(CCNC(=O)C=CC(=O)O)ccc1O
InChIInChI=1S/C19H19N3O4.C17H16N2O/c1-13-4-2-3-5-15(13)21-22-16-12-14(6-7-17(16)23)10-11-20-18(24)8-9-19(25)26;1-2-6-17(20)13-14-9-11-16(12-10-14)19-18-15-7-4-3-5-8-15/h2-9,12,23H,10-11H2,1H3,(H,20,24)(H,25,26);2-5,7-12H,1,6,13H2/b9-8?,22-21+;19-18+
InChIKeyXHSUWOLNVUWNNK-XBHPMLSHSA-N
XLogP8.21
TPSA153.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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

4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid
CID 136618059
(E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid
CID 115177298
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(4-hydroxy-3-phenyldiazenylphenyl)propanamide
CID 137306185
4-methyl-2-[(4-phenyldiazenylphenyl)diazenyl]phenol
CID 3519903
4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 71379311
(Z)-4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 91975323
(E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid
CID 115177297
(E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 115177285
4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoic acid
CID 137350178
ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane
CID 167695268
4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid
CID 4548807
4-oxo-4-(2-phenylethylamino)but-2-enoate
CID 4295155

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one?
The IUPAC name of 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one (CID 136650704) is 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one.
What is the SMILES notation for 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one?
The canonical SMILES for 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one is C=CCC(=O)Cc1ccc(/N=N/c2ccccc2)cc1.Cc1ccccc1/N=N/c1cc(CCNC(=O)C=CC(=O)O)ccc1O.
What is the InChIKey of 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one?
The InChIKey is XHSUWOLNVUWNNK-XBHPMLSHSA-N. The full InChI is InChI=1S/C19H19N3O4.C17H16N2O/c1-13-4-2-3-5-15(13)21-22-16-12-14(6-7-17(16)23)10-11-20-18(24)8-9-19(25)26;1-2-6-17(20)13-14-9-11-16(12-10-14)19-18-15-7-4-3-5-8-15/h2-9,12,23H,10-11H2,1H3,(H,20,24)(H,25,26);2-5,7-12H,1,6,13H2/b9-8?,22-21+;19-18+.
What are the key properties of 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one?
4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one has a molecular weight of 617.71 g/mol, XLogP of 8.21, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one is sourced from PubChem (CID 136650704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).