N-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide

C31H31NO4 — CID 139625327

IUPACN-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide
SMILESCOc1cccc([C@H](CN(C)C=O)c2ccc(OCc3ccccc3)cc2)c1OCc1ccccc1
InChIInChI=1S/C31H31NO4/c1-32(23-33)20-29(26-16-18-27(19-17-26)35-21-24-10-5-3-6-11-24)28-14-9-15-30(34-2)31(28)36-22-25-12-7-4-8-13-25/h3-19,23,29H,20-22H2,1-2H3/t29-/m1/s1
InChIKeyCFKNDLKWYCETLL-GDLZYMKVSA-N
MW481.59 g/mol
LogP6.07
Rot. Bonds12

About N-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide

N-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide (PubChem CID 139625327) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide.

Molecular Properties

Compound NameN-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide
PubChem CID139625327
Molecular FormulaC31H31NO4
Molecular Weight481.59 g/mol
Exact Mass481.23
IUPAC NameN-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide
SMILESCOc1cccc([C@H](CN(C)C=O)c2ccc(OCc3ccccc3)cc2)c1OCc1ccccc1
InChIInChI=1S/C31H31NO4/c1-32(23-33)20-29(26-16-18-27(19-17-26)35-21-24-10-5-3-6-11-24)28-14-9-15-30(34-2)31(28)36-22-25-12-7-4-8-13-25/h3-19,23,29H,20-22H2,1-2H3/t29-/m1/s1
InChIKeyCFKNDLKWYCETLL-GDLZYMKVSA-N
XLogP6.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-(3-methoxy-2-phenylmethoxyphenyl)ethanol
CID 66515873
1-(3-methoxy-2-phenylmethoxyphenyl)propan-1-ol
CID 83951052
potassium;3-methoxy-2-phenylmethoxybenzaldehyde;hydroxide
CID 160863194
1-(3-methoxy-2-phenylmethoxyphenyl)butan-1-ol
CID 83951053
2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde
CID 88987550
N-fluoro-1-(2-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
CID 91004239
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851
1-(4-phenylmethoxyphenyl)ethanethiol
CID 43124131
1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene
CID 173351121
2-(2,6-dimethoxyphenoxy)-N-(4-phenylmethoxyphenyl)acetamide
CID 7612423
1-methoxy-3-phenyl-2-phenylmethoxybenzene
CID 11994921
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide?
The IUPAC name of N-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide (CID 139625327) is N-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide.
What is the SMILES notation for N-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide?
The canonical SMILES for N-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide is COc1cccc([C@H](CN(C)C=O)c2ccc(OCc3ccccc3)cc2)c1OCc1ccccc1.
What is the InChIKey of N-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide?
The InChIKey is CFKNDLKWYCETLL-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H31NO4/c1-32(23-33)20-29(26-16-18-27(19-17-26)35-21-24-10-5-3-6-11-24)28-14-9-15-30(34-2)31(28)36-22-25-12-7-4-8-13-25/h3-19,23,29H,20-22H2,1-2H3/t29-/m1/s1.
What are the key properties of N-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide?
N-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide has a molecular weight of 481.59 g/mol, XLogP of 6.07, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3-methoxy-2-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]-N-methylformamide is sourced from PubChem (CID 139625327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).