3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine

C34H42ClNO4 — CID 20803476

IUPAC3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
SMILESCOc1ccc(CNc2ccc3c(c2)C(OCCC2CCCCC2)C(OCc2cccc(Cl)c2)C(C)(C)O3)cc1
InChIInChI=1S/C34H42ClNO4/c1-34(2)33(39-23-26-10-7-11-27(35)20-26)32(38-19-18-24-8-5-4-6-9-24)30-21-28(14-17-31(30)40-34)36-22-25-12-15-29(37-3)16-13-25/h7,10-17,20-21,24,32-33,36H,4-6,8-9,18-19,22-23H2,1-3H3
InChIKeyPPQXBLVIJZCQQD-UHFFFAOYSA-N
MW564.17 g/mol
LogP8.75
Rot. Bonds11

About 3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine

3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine (PubChem CID 20803476) has the molecular formula C34H42ClNO4 and a molecular weight of 564.17 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
PubChem CID20803476
Molecular FormulaC34H42ClNO4
Molecular Weight564.17 g/mol
Exact Mass563.28
IUPAC Name3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
SMILESCOc1ccc(CNc2ccc3c(c2)C(OCCC2CCCCC2)C(OCc2cccc(Cl)c2)C(C)(C)O3)cc1
InChIInChI=1S/C34H42ClNO4/c1-34(2)33(39-23-26-10-7-11-27(35)20-26)32(38-19-18-24-8-5-4-6-9-24)30-21-28(14-17-31(30)40-34)36-22-25-12-15-29(37-3)16-13-25/h7,10-17,20-21,24,32-33,36H,4-6,8-9,18-19,22-23H2,1-3H3
InChIKeyPPQXBLVIJZCQQD-UHFFFAOYSA-N
XLogP8.75
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.17
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine?
The IUPAC name of 3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine (CID 20803476) is 3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine.
What is the SMILES notation for 3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine?
The canonical SMILES for 3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine is COc1ccc(CNc2ccc3c(c2)C(OCCC2CCCCC2)C(OCc2cccc(Cl)c2)C(C)(C)O3)cc1.
What is the InChIKey of 3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine?
The InChIKey is PPQXBLVIJZCQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClNO4/c1-34(2)33(39-23-26-10-7-11-27(35)20-26)32(38-19-18-24-8-5-4-6-9-24)30-21-28(14-17-31(30)40-34)36-22-25-12-15-29(37-3)16-13-25/h7,10-17,20-21,24,32-33,36H,4-6,8-9,18-19,22-23H2,1-3H3.
What are the key properties of 3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine?
3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine has a molecular weight of 564.17 g/mol, XLogP of 8.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).