(3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one

C18H22ClNO — CID 155052705

IUPAC(3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one
SMILESC/C=C(Nc1ccc(C)cc1Cl)/C(=C\C=C(C)C)C(C)=O
InChIInChI=1S/C18H22ClNO/c1-6-17(15(14(5)21)9-7-12(2)3)20-18-10-8-13(4)11-16(18)19/h6-11,20H,1-5H3/b15-9-,17-6-
InChIKeySZWVKXJOOZRAMN-NYRWMROISA-N
MW303.83 g/mol
LogP5.45
Rot. Bonds5

About (3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one

(3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one (PubChem CID 155052705) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is (3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one
PubChem CID155052705
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name(3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one
SMILESC/C=C(Nc1ccc(C)cc1Cl)/C(=C\C=C(C)C)C(C)=O
InChIInChI=1S/C18H22ClNO/c1-6-17(15(14(5)21)9-7-12(2)3)20-18-10-8-13(4)11-16(18)19/h6-11,20H,1-5H3/b15-9-,17-6-
InChIKeySZWVKXJOOZRAMN-NYRWMROISA-N
XLogP5.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one?
The IUPAC name of (3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one (CID 155052705) is (3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one.
What is the SMILES notation for (3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one?
The canonical SMILES for (3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one is C/C=C(Nc1ccc(C)cc1Cl)/C(=C\C=C(C)C)C(C)=O.
What is the InChIKey of (3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one?
The InChIKey is SZWVKXJOOZRAMN-NYRWMROISA-N. The full InChI is InChI=1S/C18H22ClNO/c1-6-17(15(14(5)21)9-7-12(2)3)20-18-10-8-13(4)11-16(18)19/h6-11,20H,1-5H3/b15-9-,17-6-.
What are the key properties of (3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one?
(3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one has a molecular weight of 303.83 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(Z)-1-(2-chloro-4-methylanilino)prop-1-enyl]-6-methylhepta-3,5-dien-2-one is sourced from PubChem (CID 155052705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).