1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea

C27H25FN2O2 — CID 118477291

IUPAC1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea
SMILESC=CCC1(F)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)ccc2C1=O
InChIInChI=1S/C27H25FN2O2/c1-3-14-27(28)15-13-21-17-20(9-12-24(21)25(27)31)19-7-10-22(11-8-19)29-26(32)30-23-6-4-5-18(2)16-23/h3-12,16-17H,1,13-15H2,2H3,(H2,29,30,32)
InChIKeyYMVQSHDBILDIKR-UHFFFAOYSA-N
MW428.51 g/mol
LogP6.72
Rot. Bonds5

About 1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea

1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 118477291) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID118477291
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Name1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea
SMILESC=CCC1(F)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)ccc2C1=O
InChIInChI=1S/C27H25FN2O2/c1-3-14-27(28)15-13-21-17-20(9-12-24(21)25(27)31)19-7-10-22(11-8-19)29-26(32)30-23-6-4-5-18(2)16-23/h3-12,16-17H,1,13-15H2,2H3,(H2,29,30,32)
InChIKeyYMVQSHDBILDIKR-UHFFFAOYSA-N
XLogP6.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71063109
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
ethyl 2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
CID 118477288
2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid
CID 71062802
2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080448
1-(3-methylphenyl)-3-[4-(prop-2-enylcarbamoylamino)phenyl]urea
CID 36517218
ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
CID 71063101
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061772
ethyl 2-[2-methoxy-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71080456

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea (CID 118477291) is 1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea is C=CCC1(F)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)ccc2C1=O.
What is the InChIKey of 1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is YMVQSHDBILDIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-3-14-27(28)15-13-21-17-20(9-12-24(21)25(27)31)19-7-10-22(11-8-19)29-26(32)30-23-6-4-5-18(2)16-23/h3-12,16-17H,1,13-15H2,2H3,(H2,29,30,32).
What are the key properties of 1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 428.51 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 118477291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).