(E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate

C19H27NO4 — CID 39102696

IUPAC(E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)[O-])ccc1OCC[NH+](C)C1CCCCC1
InChIInChI=1S/C19H27NO4/c1-20(16-6-4-3-5-7-16)12-13-24-17-10-8-15(9-11-19(21)22)14-18(17)23-2/h8-11,14,16H,3-7,12-13H2,1-2H3,(H,21,22)/b11-9+
InChIKeyKITIWYKXARXJRR-PKNBQFBNSA-N
MW333.43 g/mol
LogP0.68
Rot. Bonds8

About (E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate

(E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 39102696) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID39102696
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)[O-])ccc1OCC[NH+](C)C1CCCCC1
InChIInChI=1S/C19H27NO4/c1-20(16-6-4-3-5-7-16)12-13-24-17-10-8-15(9-11-19(21)22)14-18(17)23-2/h8-11,14,16H,3-7,12-13H2,1-2H3,(H,21,22)/b11-9+
InChIKeyKITIWYKXARXJRR-PKNBQFBNSA-N
XLogP0.68
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42300555
(E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 42305081
(E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 39102490
(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate
CID 42255401
(E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102697
(E)-N-cyclohexyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201331
(E)-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188929
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
(E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 39102516
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate (CID 39102696) is (E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)[O-])ccc1OCC[NH+](C)C1CCCCC1.
What is the InChIKey of (E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is KITIWYKXARXJRR-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H27NO4/c1-20(16-6-4-3-5-7-16)12-13-24-17-10-8-15(9-11-19(21)22)14-18(17)23-2/h8-11,14,16H,3-7,12-13H2,1-2H3,(H,21,22)/b11-9+.
What are the key properties of (E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate?
(E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 333.43 g/mol, XLogP of 0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 39102696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).