(E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

C30H26Cl2N4O2 — CID 17318968

IUPAC(E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESCCCCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)cc3n2)cc1
InChIInChI=1S/C30H26Cl2N4O2/c1-3-4-5-20-6-8-24(9-7-20)36-34-27-14-19(2)26(18-28(27)35-36)33-30(37)13-11-25-10-12-29(38-25)21-15-22(31)17-23(32)16-21/h6-18H,3-5H2,1-2H3,(H,33,37)/b13-11+
InChIKeyZCTPZDMALRTTRG-ACCUITESSA-N
MW545.47 g/mol
LogP8.29
Rot. Bonds8

About (E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17318968) has the molecular formula C30H26Cl2N4O2 and a molecular weight of 545.47 g/mol. Its IUPAC name is (E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17318968
Molecular FormulaC30H26Cl2N4O2
Molecular Weight545.47 g/mol
Exact Mass544.14
IUPAC Name(E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESCCCCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)cc3n2)cc1
InChIInChI=1S/C30H26Cl2N4O2/c1-3-4-5-20-6-8-24(9-7-20)36-34-27-14-19(2)26(18-28(27)35-36)33-30(37)13-11-25-10-12-29(38-25)21-15-22(31)17-23(32)16-21/h6-18H,3-5H2,1-2H3,(H,33,37)/b13-11+
InChIKeyZCTPZDMALRTTRG-ACCUITESSA-N
XLogP8.29
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.47
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide
CID 17318977
(E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21171010
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316919
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5236999
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17315686
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-2,2,2-trifluoroacetamide
CID 17334917
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316913
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316807
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
CID 17315674
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide
CID 2067619
(E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17316963
5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 17115239

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17318968) is (E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is CCCCc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)cc3n2)cc1.
What is the InChIKey of (E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is ZCTPZDMALRTTRG-ACCUITESSA-N. The full InChI is InChI=1S/C30H26Cl2N4O2/c1-3-4-5-20-6-8-24(9-7-20)36-34-27-14-19(2)26(18-28(27)35-36)33-30(37)13-11-25-10-12-29(38-25)21-15-22(31)17-23(32)16-21/h6-18H,3-5H2,1-2H3,(H,33,37)/b13-11+.
What are the key properties of (E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 545.47 g/mol, XLogP of 8.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17318968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).