sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate

C21H28NNaO5 — CID 67752974

IUPACsodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate
SMILESCOc1cc(C=CC(=O)NC2CCC(C)CC2)ccc1OCCCC(=O)[O-].[Na+]
InChIInChI=1S/C21H29NO5.Na/c1-15-5-9-17(10-6-15)22-20(23)12-8-16-7-11-18(19(14-16)26-2)27-13-3-4-21(24)25;/h7-8,11-12,14-15,17H,3-6,9-10,13H2,1-2H3,(H,22,23)(H,24,25);/q;+1/p-1
InChIKeyYFYFZWVQMURFJY-UHFFFAOYSA-M
MW397.45 g/mol
LogP-0.68
Rot. Bonds9

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

sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate (PubChem CID 67752974) has the molecular formula C21H28NNaO5 and a molecular weight of 397.45 g/mol. Its IUPAC name is sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate.

Molecular Properties

Compound Namesodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate
PubChem CID67752974
Molecular FormulaC21H28NNaO5
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Namesodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate
SMILESCOc1cc(C=CC(=O)NC2CCC(C)CC2)ccc1OCCCC(=O)[O-].[Na+]
InChIInChI=1S/C21H29NO5.Na/c1-15-5-9-17(10-6-15)22-20(23)12-8-16-7-11-18(19(14-16)26-2)27-13-3-4-21(24)25;/h7-8,11-12,14-15,17H,3-6,9-10,13H2,1-2H3,(H,22,23)(H,24,25);/q;+1/p-1
InChIKeyYFYFZWVQMURFJY-UHFFFAOYSA-M
XLogP-0.68
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
CID 67753006
CID 67753006
3-(4-butoxy-3-methoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767416
ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 54497397
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
(E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 67753243
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)prop-2-enamide
CID 74514644
bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 67753060
3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 56990376
ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate
CID 19004746

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate?
The IUPAC name of sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate (CID 67752974) is sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate.
What is the SMILES notation for sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate?
The canonical SMILES for sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate is COc1cc(C=CC(=O)NC2CCC(C)CC2)ccc1OCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate?
The InChIKey is YFYFZWVQMURFJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29NO5.Na/c1-15-5-9-17(10-6-15)22-20(23)12-8-16-7-11-18(19(14-16)26-2)27-13-3-4-21(24)25;/h7-8,11-12,14-15,17H,3-6,9-10,13H2,1-2H3,(H,22,23)(H,24,25);/q;+1/p-1.
What are the key properties of sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate?
sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate has a molecular weight of 397.45 g/mol, XLogP of -0.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate is sourced from PubChem (CID 67752974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).