1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea

C29H33FN2O5 — CID 144615588

IUPAC1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea
SMILESC=CCC(NC(=O)N(Cc1ccc(OC)cc1OC)Cc1ccc(OC)cc1OC)c1ccccc1F
InChIInChI=1S/C29H33FN2O5/c1-6-9-26(24-10-7-8-11-25(24)30)31-29(33)32(18-20-12-14-22(34-2)16-27(20)36-4)19-21-13-15-23(35-3)17-28(21)37-5/h6-8,10-17,26H,1,9,18-19H2,2-5H3,(H,31,33)
InChIKeyOQCLEFZOXLPWTQ-UHFFFAOYSA-N
MW508.59 g/mol
LogP5.89
Rot. Bonds12

About 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea

1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea (PubChem CID 144615588) has the molecular formula C29H33FN2O5 and a molecular weight of 508.59 g/mol. Its IUPAC name is 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea.

Molecular Properties

Compound Name1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea
PubChem CID144615588
Molecular FormulaC29H33FN2O5
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Name1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea
SMILESC=CCC(NC(=O)N(Cc1ccc(OC)cc1OC)Cc1ccc(OC)cc1OC)c1ccccc1F
InChIInChI=1S/C29H33FN2O5/c1-6-9-26(24-10-7-8-11-25(24)30)31-29(33)32(18-20-12-14-22(34-2)16-27(20)36-4)19-21-13-15-23(35-3)17-28(21)37-5/h6-8,10-17,26H,1,9,18-19H2,2-5H3,(H,31,33)
InChIKeyOQCLEFZOXLPWTQ-UHFFFAOYSA-N
XLogP5.89
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea
CID 144942805
[1-[(2,4-dimethoxyphenyl)methyl-(2-phenylprop-2-enyl)amino]-1-oxopent-4-en-2-yl]carbamic acid
CID 22293266
benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid
CID 66939333
N-[(2,4-dimethoxyphenyl)methyl]-N-prop-2-enylbut-3-enamide
CID 24796878
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 9477708
ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate
CID 143425681
2-[1-(2-fluorophenyl)but-3-enylamino]ethanol
CID 115755860
N-(2-bromoprop-2-enyl)-N-[(2,4-dimethoxyphenyl)methyl]hex-5-enamide
CID 143222329
N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 46590232
[(2R)-1-[(2,4-dimethoxyphenyl)methyl-(2-phenylprop-2-enyl)amino]-1-oxo-6-phenylhex-4-en-2-yl]carbamic acid
CID 66939205
3-(2,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(1-phenylethyl)urea
CID 42696062
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)propanamide
CID 46664023

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea?
The IUPAC name of 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea (CID 144615588) is 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea.
What is the SMILES notation for 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea?
The canonical SMILES for 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea is C=CCC(NC(=O)N(Cc1ccc(OC)cc1OC)Cc1ccc(OC)cc1OC)c1ccccc1F.
What is the InChIKey of 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea?
The InChIKey is OQCLEFZOXLPWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O5/c1-6-9-26(24-10-7-8-11-25(24)30)31-29(33)32(18-20-12-14-22(34-2)16-27(20)36-4)19-21-13-15-23(35-3)17-28(21)37-5/h6-8,10-17,26H,1,9,18-19H2,2-5H3,(H,31,33).
What are the key properties of 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea?
1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea has a molecular weight of 508.59 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea is sourced from PubChem (CID 144615588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).