2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide

C27H18N4O4 — CID 3143723

IUPAC2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide
SMILESCn1c(=O)n(C)c2cc(C=C(C#N)C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21
InChIInChI=1S/C27H18N4O4/c1-30-22-10-7-15(12-23(22)31(2)27(30)35)11-16(14-28)26(34)29-17-8-9-20-21(13-17)25(33)19-6-4-3-5-18(19)24(20)32/h3-13H,1-2H3,(H,29,34)
InChIKeyJELANFPOKQMIEC-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.20
Rot. Bonds3

About 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide

2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide (PubChem CID 3143723) has the molecular formula C27H18N4O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide
PubChem CID3143723
Molecular FormulaC27H18N4O4
Molecular Weight462.47 g/mol
Exact Mass462.13
IUPAC Name2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide
SMILESCn1c(=O)n(C)c2cc(C=C(C#N)C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21
InChIInChI=1S/C27H18N4O4/c1-30-22-10-7-15(12-23(22)31(2)27(30)35)11-16(14-28)26(34)29-17-8-9-20-21(13-17)25(33)19-6-4-3-5-18(19)24(20)32/h3-13H,1-2H3,(H,29,34)
InChIKeyJELANFPOKQMIEC-UHFFFAOYSA-N
XLogP3.20
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 6066054
(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 52899635
(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2360179
2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 4903887
ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate
CID 958230
[3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3143721
(E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 27520772
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 696275
(E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 8862623
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide
CID 1135787
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 18530614
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide (CID 3143723) is 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide is Cn1c(=O)n(C)c2cc(C=C(C#N)C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21.
What is the InChIKey of 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide?
The InChIKey is JELANFPOKQMIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O4/c1-30-22-10-7-15(12-23(22)31(2)27(30)35)11-16(14-28)26(34)29-17-8-9-20-21(13-17)25(33)19-6-4-3-5-18(19)24(20)32/h3-13H,1-2H3,(H,29,34).
What are the key properties of 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide?
2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide has a molecular weight of 462.47 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(9,10-dioxoanthracen-2-yl)prop-2-enamide is sourced from PubChem (CID 3143723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).