methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate

C26H28BrNO6 — CID 11103417

IUPACmethyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOC(=O)N(Cc1ccc(OC)cc1)Cc1cc(OC)c(OCc2ccccc2)c(OC)c1Br
InChIInChI=1S/C26H28BrNO6/c1-30-21-12-10-18(11-13-21)15-28(26(29)33-4)16-20-14-22(31-2)24(25(32-3)23(20)27)34-17-19-8-6-5-7-9-19/h5-14H,15-17H2,1-4H3
InChIKeyWVWNZRWFYBGYBJ-UHFFFAOYSA-N
MW530.42 g/mol
LogP5.82
Rot. Bonds10

About methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate

methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 11103417) has the molecular formula C26H28BrNO6 and a molecular weight of 530.42 g/mol. Its IUPAC name is methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID11103417
Molecular FormulaC26H28BrNO6
Molecular Weight530.42 g/mol
Exact Mass529.11
IUPAC Namemethyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOC(=O)N(Cc1ccc(OC)cc1)Cc1cc(OC)c(OCc2ccccc2)c(OC)c1Br
InChIInChI=1S/C26H28BrNO6/c1-30-21-12-10-18(11-13-21)15-28(26(29)33-4)16-20-14-22(31-2)24(25(32-3)23(20)27)34-17-19-8-6-5-7-9-19/h5-14H,15-17H2,1-4H3
InChIKeyWVWNZRWFYBGYBJ-UHFFFAOYSA-N
XLogP5.82
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.42
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethoxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-N-prop-2-enylbenzamide
CID 55917567
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid
CID 110160983
2-[3,5-dibromo-4-methoxy-2-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
CID 10766372
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855
3,5-dimethoxy-N-[2-(4-methoxyphenoxy)ethyl]-4-phenylmethoxybenzamide
CID 41443073
4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol
CID 102275792
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 155486743

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate (CID 11103417) is methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate is COC(=O)N(Cc1ccc(OC)cc1)Cc1cc(OC)c(OCc2ccccc2)c(OC)c1Br.
What is the InChIKey of methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is WVWNZRWFYBGYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO6/c1-30-21-12-10-18(11-13-21)15-28(26(29)33-4)16-20-14-22(31-2)24(25(32-3)23(20)27)34-17-19-8-6-5-7-9-19/h5-14H,15-17H2,1-4H3.
What are the key properties of methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate?
methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 530.42 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 11103417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).