4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide

C21H24ClNO4 — CID 155591927

IUPAC4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC(C(=O)N(C)C(C)C)CC2=O)c(OC)c1
InChIInChI=1S/C21H24ClNO4/c1-6-7-13-8-15(22)19(18(9-13)27-5)20-16(24)10-14(11-17(20)25)21(26)23(4)12(2)3/h8-9,12,14,20H,10-11H2,1-5H3
InChIKeySFLVXDWCEMUQDH-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.22
Rot. Bonds4

About 4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide

4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 155591927) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is 4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID155591927
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC(C(=O)N(C)C(C)C)CC2=O)c(OC)c1
InChIInChI=1S/C21H24ClNO4/c1-6-7-13-8-15(22)19(18(9-13)27-5)20-16(24)10-14(11-17(20)25)21(26)23(4)12(2)3/h8-9,12,14,20H,10-11H2,1-5H3
InChIKeySFLVXDWCEMUQDH-UHFFFAOYSA-N
XLogP3.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione
CID 155592084
5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one
CID 155591939
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dipropylcyclohexane-1,3-dione
CID 134172417
3-[2-chloro-4-(2-iodoethynyl)-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90253295
3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one
CID 123955305
2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione
CID 118548785
5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
CID 155591938
9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione
CID 90240829
3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 163867504
7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 162502285
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one
CID 90239181
2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
CID 129303397

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide (CID 155591927) is 4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide is CC#Cc1cc(Cl)c(C2C(=O)CC(C(=O)N(C)C(C)C)CC2=O)c(OC)c1.
What is the InChIKey of 4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is SFLVXDWCEMUQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-6-7-13-8-15(22)19(18(9-13)27-5)20-16(24)10-14(11-17(20)25)21(26)23(4)12(2)3/h8-9,12,14,20H,10-11H2,1-5H3.
What are the key properties of 4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide?
4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 389.88 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 155591927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).