ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate

C21H29NO5 — CID 54497397

IUPACethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=CC(=O)NC2CCC(C)CC2)cc1OC
InChIInChI=1S/C21H29NO5/c1-4-26-21(24)14-27-18-11-7-16(13-19(18)25-3)8-12-20(23)22-17-9-5-15(2)6-10-17/h7-8,11-13,15,17H,4-6,9-10,14H2,1-3H3,(H,22,23)
InChIKeyYABVIUQGZFPSHR-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.35
Rot. Bonds8

About ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate

ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate (PubChem CID 54497397) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
PubChem CID54497397
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Nameethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=CC(=O)NC2CCC(C)CC2)cc1OC
InChIInChI=1S/C21H29NO5/c1-4-26-21(24)14-27-18-11-7-16(13-19(18)25-3)8-12-20(23)22-17-9-5-15(2)6-10-17/h7-8,11-13,15,17H,4-6,9-10,14H2,1-3H3,(H,22,23)
InChIKeyYABVIUQGZFPSHR-UHFFFAOYSA-N
XLogP3.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate with MolForge

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Related Compounds

3-[4-(2-chloroethoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 54496870
(E)-3-[4-(5-chloropentoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004737
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate
CID 19004746
sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate
CID 67752974
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)prop-2-enamide
CID 74514644
3-(4-butoxy-3-methoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767416
(E)-3-[3-methoxy-4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004666
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 43010695
CID 67753006
CID 67753006
sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate
CID 67752639
(E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004720

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate (CID 54497397) is ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate is CCOC(=O)COc1ccc(C=CC(=O)NC2CCC(C)CC2)cc1OC.
What is the InChIKey of ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate?
The InChIKey is YABVIUQGZFPSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-4-26-21(24)14-27-18-11-7-16(13-19(18)25-3)8-12-20(23)22-17-9-5-15(2)6-10-17/h7-8,11-13,15,17H,4-6,9-10,14H2,1-3H3,(H,22,23).
What are the key properties of ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate?
ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate has a molecular weight of 375.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 54497397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).