[4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate

C35H43NO4 — CID 20803814

IUPAC[4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
SMILESCc1ccc(CNc2ccc3c(c2)C(OCCC2CCCCC2)C(OC(=O)c2ccc(C)cc2)C(C)(C)O3)cc1
InChIInChI=1S/C35H43NO4/c1-24-10-14-27(15-11-24)23-36-29-18-19-31-30(22-29)32(38-21-20-26-8-6-5-7-9-26)33(35(3,4)40-31)39-34(37)28-16-12-25(2)13-17-28/h10-19,22,26,32-33,36H,5-9,20-21,23H2,1-4H3
InChIKeyWFJUDTNGPMUOQB-UHFFFAOYSA-N
MW541.73 g/mol
LogP8.34
Rot. Bonds9

About [4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate

[4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate (PubChem CID 20803814) has the molecular formula C35H43NO4 and a molecular weight of 541.73 g/mol. Its IUPAC name is [4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
PubChem CID20803814
Molecular FormulaC35H43NO4
Molecular Weight541.73 g/mol
Exact Mass541.32
IUPAC Name[4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
SMILESCc1ccc(CNc2ccc3c(c2)C(OCCC2CCCCC2)C(OC(=O)c2ccc(C)cc2)C(C)(C)O3)cc1
InChIInChI=1S/C35H43NO4/c1-24-10-14-27(15-11-24)23-36-29-18-19-31-30(22-29)32(38-21-20-26-8-6-5-7-9-26)33(35(3,4)40-31)39-34(37)28-16-12-25(2)13-17-28/h10-19,22,26,32-33,36H,5-9,20-21,23H2,1-4H3
InChIKeyWFJUDTNGPMUOQB-UHFFFAOYSA-N
XLogP8.34
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze [4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate with MolForge

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Related Compounds

[4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
CID 20804451
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20803424
[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate
CID 20804111
[4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20803854
[4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate
CID 20803871
N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804763
3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803476
[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804530
4-ethoxy-3-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20804281
[4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
CID 20804259
[6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate
CID 20804579
4-(2-cyclohexylethoxy)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
CID 20803617

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate?
The IUPAC name of [4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate (CID 20803814) is [4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate.
What is the SMILES notation for [4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate?
The canonical SMILES for [4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate is Cc1ccc(CNc2ccc3c(c2)C(OCCC2CCCCC2)C(OC(=O)c2ccc(C)cc2)C(C)(C)O3)cc1.
What is the InChIKey of [4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate?
The InChIKey is WFJUDTNGPMUOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO4/c1-24-10-14-27(15-11-24)23-36-29-18-19-31-30(22-29)32(38-21-20-26-8-6-5-7-9-26)33(35(3,4)40-31)39-34(37)28-16-12-25(2)13-17-28/h10-19,22,26,32-33,36H,5-9,20-21,23H2,1-4H3.
What are the key properties of [4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate?
[4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate has a molecular weight of 541.73 g/mol, XLogP of 8.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate is sourced from PubChem (CID 20803814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).