(E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one

C18H19ClO — CID 143782710

IUPAC(E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one
SMILESCCc1c(Cl)c(/C=C(\C)C(C)=O)c(C)c2ccccc12
InChIInChI=1S/C18H19ClO/c1-5-14-16-9-7-6-8-15(16)12(3)17(18(14)19)10-11(2)13(4)20/h6-10H,5H2,1-4H3/b11-10+
InChIKeyBFHZPGGRBJCEQN-ZHACJKMWSA-N
MW286.80 g/mol
LogP5.36
Rot. Bonds3

About (E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one

(E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one (PubChem CID 143782710) has the molecular formula C18H19ClO and a molecular weight of 286.80 g/mol. Its IUPAC name is (E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one
PubChem CID143782710
Molecular FormulaC18H19ClO
Molecular Weight286.80 g/mol
Exact Mass286.11
IUPAC Name(E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one
SMILESCCc1c(Cl)c(/C=C(\C)C(C)=O)c(C)c2ccccc12
InChIInChI=1S/C18H19ClO/c1-5-14-16-9-7-6-8-15(16)12(3)17(18(14)19)10-11(2)13(4)20/h6-10H,5H2,1-4H3/b11-10+
InChIKeyBFHZPGGRBJCEQN-ZHACJKMWSA-N
XLogP5.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.80
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-methyl-3-[(1E)-2-methyl-3-(propylamino)buta-1,3-dienyl]naphthalen-1-ol
CID 134483842
9-chloro-10-ethylanthracene
CID 23018360
2,3-diethyl-1,4-dimethylnaphthalene
CID 59270753
(E)-2-methyl-3-(2-methylnaphthalen-1-yl)prop-2-enoic acid
CID 170873203
(Z)-3-methyl-4-(2,3,5,6-tetramethylphenyl)but-3-en-2-one
CID 13085019
1,4-diethylnaphthalene-2,3-dicarboxylic acid
CID 19961477
2,3-diethyl-1-methyl-4-propylnaphthalene
CID 139700920
2-chloro-3-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1,4-dimethylidenenaphthalene
CID 143782740
(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
CID 82268377
ethyl 2-methyl-3-(1,3,4-trimethoxynaphthalen-2-yl)prop-2-enoate
CID 75164211
(E)-3-(2-hydroxynaphthalen-1-yl)-2-methylprop-2-enamide
CID 142635275
(E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid
CID 10376801

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one?
The IUPAC name of (E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one (CID 143782710) is (E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one is CCc1c(Cl)c(/C=C(\C)C(C)=O)c(C)c2ccccc12.
What is the InChIKey of (E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one?
The InChIKey is BFHZPGGRBJCEQN-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H19ClO/c1-5-14-16-9-7-6-8-15(16)12(3)17(18(14)19)10-11(2)13(4)20/h6-10H,5H2,1-4H3/b11-10+.
What are the key properties of (E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one?
(E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one has a molecular weight of 286.80 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chloro-4-ethyl-1-methylnaphthalen-2-yl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 143782710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).