1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea

C29H33FN2O6 — CID 144942805

IUPAC1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)C(=O)N[C@@](C)(CC=O)c2ccccc2F)c(OC)c1
InChIInChI=1S/C29H33FN2O6/c1-29(14-15-33,24-8-6-7-9-25(24)30)31-28(34)32(18-20-10-12-22(35-2)16-26(20)37-4)19-21-11-13-23(36-3)17-27(21)38-5/h6-13,15-17H,14,18-19H2,1-5H3,(H,31,34)/t29-/m0/s1
InChIKeyZGFVMAFVCCZRCK-LJAQVGFWSA-N
MW524.59 g/mol
LogP5.08
Rot. Bonds12

About 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea

1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea (PubChem CID 144942805) has the molecular formula C29H33FN2O6 and a molecular weight of 524.59 g/mol. Its IUPAC name is 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea
PubChem CID144942805
Molecular FormulaC29H33FN2O6
Molecular Weight524.59 g/mol
Exact Mass524.23
IUPAC Name1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)C(=O)N[C@@](C)(CC=O)c2ccccc2F)c(OC)c1
InChIInChI=1S/C29H33FN2O6/c1-29(14-15-33,24-8-6-7-9-25(24)30)31-28(34)32(18-20-10-12-22(35-2)16-26(20)37-4)19-21-11-13-23(36-3)17-27(21)38-5/h6-13,15-17H,14,18-19H2,1-5H3,(H,31,34)/t29-/m0/s1
InChIKeyZGFVMAFVCCZRCK-LJAQVGFWSA-N
XLogP5.08
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea
CID 144615588
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
CID 88898761
methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate
CID 22135094
ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate
CID 143425681
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104
N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 46590232
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
2-[tert-butyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 79268622
2-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 47230621
N-[(2,4-dimethoxyphenyl)methyl]-N-prop-2-enylbut-3-enamide
CID 24796878
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,4-dimethoxyphenyl)acetate
CID 8666148
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea?
The IUPAC name of 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea (CID 144942805) is 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea.
What is the SMILES notation for 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea?
The canonical SMILES for 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea is COc1ccc(CN(Cc2ccc(OC)cc2OC)C(=O)N[C@@](C)(CC=O)c2ccccc2F)c(OC)c1.
What is the InChIKey of 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea?
The InChIKey is ZGFVMAFVCCZRCK-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33FN2O6/c1-29(14-15-33,24-8-6-7-9-25(24)30)31-28(34)32(18-20-10-12-22(35-2)16-26(20)37-4)19-21-11-13-23(36-3)17-27(21)38-5/h6-13,15-17H,14,18-19H2,1-5H3,(H,31,34)/t29-/m0/s1.
What are the key properties of 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea?
1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea has a molecular weight of 524.59 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea is sourced from PubChem (CID 144942805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).