(E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid

C19H27NO4 — CID 39102697

IUPAC(E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCCN(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
LogP3.44
Rot. Bonds8

About (E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 39102697) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID39102697
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCCN(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
XLogP3.44
TPSA59.00 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 ≤ 53.44
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-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22682975
3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 76908216
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 39102697) is (E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OCCN(C)C1CCCCC1.
What is the InChIKey of (E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
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)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 333.43 g/mol, XLogP of 3.44, 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)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 39102697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).