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

C17H22NNaO3 — CID 67752639

IUPACsodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate
SMILESCOc1cc(C=CC(=O)NC2CCC(C)CC2)ccc1[O-].[Na+]
InChIInChI=1S/C17H23NO3.Na/c1-12-3-7-14(8-4-12)18-17(20)10-6-13-5-9-15(19)16(11-13)21-2;/h5-6,9-12,14,19H,3-4,7-8H2,1-2H3,(H,18,20);/q;+1/p-1
InChIKeyFGTWIFBRULSLFX-UHFFFAOYSA-M
MW311.36 g/mol
LogP-0.52
Rot. Bonds4

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

sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate (PubChem CID 67752639) has the molecular formula C17H22NNaO3 and a molecular weight of 311.36 g/mol. Its IUPAC name is sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate.

Molecular Properties

Compound Namesodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate
PubChem CID67752639
Molecular FormulaC17H22NNaO3
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Namesodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate
SMILESCOc1cc(C=CC(=O)NC2CCC(C)CC2)ccc1[O-].[Na+]
InChIInChI=1S/C17H23NO3.Na/c1-12-3-7-14(8-4-12)18-17(20)10-6-13-5-9-15(19)16(11-13)21-2;/h5-6,9-12,14,19H,3-4,7-8H2,1-2H3,(H,18,20);/q;+1/p-1
InChIKeyFGTWIFBRULSLFX-UHFFFAOYSA-M
XLogP-0.52
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)prop-2-enamide
CID 74514644
sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate
CID 67752974
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
ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 54497397
N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
(E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 67753243
CID 67753006
CID 67753006
[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287761
(E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004720
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
3-(4-butoxy-3-methoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767416

Frequently Asked Questions

What is the IUPAC name of sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate?
The IUPAC name of sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate (CID 67752639) is sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate.
What is the SMILES notation for sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate?
The canonical SMILES for sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate is COc1cc(C=CC(=O)NC2CCC(C)CC2)ccc1[O-].[Na+].
What is the InChIKey of sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate?
The InChIKey is FGTWIFBRULSLFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23NO3.Na/c1-12-3-7-14(8-4-12)18-17(20)10-6-13-5-9-15(19)16(11-13)21-2;/h5-6,9-12,14,19H,3-4,7-8H2,1-2H3,(H,18,20);/q;+1/p-1.
What are the key properties of sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate?
sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate has a molecular weight of 311.36 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate is sourced from PubChem (CID 67752639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).