ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate

C32H36FNO5 — CID 146389706

IUPACethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2cc(C)cc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c2F)CC1=O
InChIInChI=1S/C32H36FNO5/c1-5-39-32(36)27-15-10-24(18-30(27)35)28-16-21(2)17-29(31(28)33)34(19-22-6-11-25(37-3)12-7-22)20-23-8-13-26(38-4)14-9-23/h6-9,11-14,16-17,24,27H,5,10,15,18-20H2,1-4H3
InChIKeyWGNVDXLLYUMZBK-UHFFFAOYSA-N
MW533.64 g/mol
LogP6.37
Rot. Bonds10

About ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate

ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 146389706) has the molecular formula C32H36FNO5 and a molecular weight of 533.64 g/mol. Its IUPAC name is ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate
PubChem CID146389706
Molecular FormulaC32H36FNO5
Molecular Weight533.64 g/mol
Exact Mass533.26
IUPAC Nameethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2cc(C)cc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c2F)CC1=O
InChIInChI=1S/C32H36FNO5/c1-5-39-32(36)27-15-10-24(18-30(27)35)28-16-21(2)17-29(31(28)33)34(19-22-6-11-25(37-3)12-7-22)20-23-8-13-26(38-4)14-9-23/h6-9,11-14,16-17,24,27H,5,10,15,18-20H2,1-4H3
InChIKeyWGNVDXLLYUMZBK-UHFFFAOYSA-N
XLogP6.37
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-4-methylcyclohexan-1-one
CID 146389650
ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 8772894
5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 170423235
ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate
CID 146389344
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
CID 73374269
ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 126479519
N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 1109187
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2866607
ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916464
ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772893
ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate
CID 167292559

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate (CID 146389706) is ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2cc(C)cc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c2F)CC1=O.
What is the InChIKey of ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is WGNVDXLLYUMZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FNO5/c1-5-39-32(36)27-15-10-24(18-30(27)35)28-16-21(2)17-29(31(28)33)34(19-22-6-11-25(37-3)12-7-22)20-23-8-13-26(38-4)14-9-23/h6-9,11-14,16-17,24,27H,5,10,15,18-20H2,1-4H3.
What are the key properties of ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate?
ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 533.64 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 146389706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).