methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate

C21H27NO6 — CID 139608671

IUPACmethyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(NC(=O)C=Cc2ccc(OC(C)=O)c(OC)c2)CC1
InChIInChI=1S/C21H27NO6/c1-14(23)28-17-7-5-15(13-18(17)26-3)6-8-19(24)22-16-9-11-21(2,12-10-16)20(25)27-4/h5-8,13,16H,9-12H2,1-4H3,(H,22,24)
InChIKeyMDBQJLQDZSEECP-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.87
Rot. Bonds6

About methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate

methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate (PubChem CID 139608671) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate
PubChem CID139608671
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Namemethyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(NC(=O)C=Cc2ccc(OC(C)=O)c(OC)c2)CC1
InChIInChI=1S/C21H27NO6/c1-14(23)28-17-7-5-15(13-18(17)26-3)6-8-19(24)22-16-9-11-21(2,12-10-16)20(25)27-4/h5-8,13,16H,9-12H2,1-4H3,(H,22,24)
InChIKeyMDBQJLQDZSEECP-UHFFFAOYSA-N
XLogP2.87
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-[(4,4-dimethylcyclohexyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 19004770
[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287761
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
CID 4108071
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)prop-2-enamide
CID 74514644
(E)-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188929
(E)-3-(3-amino-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
CID 39390754
3-[4-(2-chloroethoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 54496870
3-(4-butoxy-3-methoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767416

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate (CID 139608671) is methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate is COC(=O)C1(C)CCC(NC(=O)C=Cc2ccc(OC(C)=O)c(OC)c2)CC1.
What is the InChIKey of methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate?
The InChIKey is MDBQJLQDZSEECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-14(23)28-17-7-5-15(13-18(17)26-3)6-8-19(24)22-16-9-11-21(2,12-10-16)20(25)27-4/h5-8,13,16H,9-12H2,1-4H3,(H,22,24).
What are the key properties of methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate?
methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 139608671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).