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

C33H34FNO4 — CID 20803992

IUPAC3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
SMILESCOc1ccc(CNc2ccc3c(c2)C(OCc2ccccc2)C(OCc2ccc(F)cc2)C(C)(C)O3)cc1
InChIInChI=1S/C33H34FNO4/c1-33(2)32(38-22-25-9-13-26(34)14-10-25)31(37-21-24-7-5-4-6-8-24)29-19-27(15-18-30(29)39-33)35-20-23-11-16-28(36-3)17-12-23/h4-19,31-32,35H,20-22H2,1-3H3
InChIKeyISKPHXKIRSZERY-UHFFFAOYSA-N
MW527.64 g/mol
LogP7.46
Rot. Bonds10

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

3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine (PubChem CID 20803992) has the molecular formula C33H34FNO4 and a molecular weight of 527.64 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
PubChem CID20803992
Molecular FormulaC33H34FNO4
Molecular Weight527.64 g/mol
Exact Mass527.25
IUPAC Name3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
SMILESCOc1ccc(CNc2ccc3c(c2)C(OCc2ccccc2)C(OCc2ccc(F)cc2)C(C)(C)O3)cc1
InChIInChI=1S/C33H34FNO4/c1-33(2)32(38-22-25-9-13-26(34)14-10-25)31(37-21-24-7-5-4-6-8-24)29-19-27(15-18-30(29)39-33)35-20-23-11-16-28(36-3)17-12-23/h4-19,31-32,35H,20-22H2,1-3H3
InChIKeyISKPHXKIRSZERY-UHFFFAOYSA-N
XLogP7.46
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
The IUPAC name of 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine (CID 20803992) is 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
The canonical SMILES for 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine is COc1ccc(CNc2ccc3c(c2)C(OCc2ccccc2)C(OCc2ccc(F)cc2)C(C)(C)O3)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
The InChIKey is ISKPHXKIRSZERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FNO4/c1-33(2)32(38-22-25-9-13-26(34)14-10-25)31(37-21-24-7-5-4-6-8-24)29-19-27(15-18-30(29)39-33)35-20-23-11-16-28(36-3)17-12-23/h4-19,31-32,35H,20-22H2,1-3H3.
What are the key properties of 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine has a molecular weight of 527.64 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).