1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea

C27H19N3O6 — CID 70155895

IUPAC1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc3oc(C4=COC(Cc5ccccc5)O4)c(O)c(=O)c3c2)c1
InChIInChI=1S/C27H19N3O6/c28-14-17-7-4-8-18(11-17)29-27(33)30-19-9-10-21-20(13-19)24(31)25(32)26(36-21)22-15-34-23(35-22)12-16-5-2-1-3-6-16/h1-11,13,15,23,32H,12H2,(H2,29,30,33)
InChIKeyKRGXGXJPUCKKRM-UHFFFAOYSA-N
MW481.46 g/mol
LogP4.93
Rot. Bonds5

About 1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea

1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea (PubChem CID 70155895) has the molecular formula C27H19N3O6 and a molecular weight of 481.46 g/mol. Its IUPAC name is 1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea
PubChem CID70155895
Molecular FormulaC27H19N3O6
Molecular Weight481.46 g/mol
Exact Mass481.13
IUPAC Name1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc3oc(C4=COC(Cc5ccccc5)O4)c(O)c(=O)c3c2)c1
InChIInChI=1S/C27H19N3O6/c28-14-17-7-4-8-18(11-17)29-27(33)30-19-9-10-21-20(13-19)24(31)25(32)26(36-21)22-15-34-23(35-22)12-16-5-2-1-3-6-16/h1-11,13,15,23,32H,12H2,(H2,29,30,33)
InChIKeyKRGXGXJPUCKKRM-UHFFFAOYSA-N
XLogP4.93
TPSA133.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea with MolForge

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Related Compounds

2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-6-methylchromen-4-one
CID 70157356
2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-7-methoxychromen-4-one
CID 70154511
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602485
1-(3-cyanophenyl)-3-(4-formylphenyl)urea
CID 106912787
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
1-(4-chloro-3-hydroxyphenyl)-3-(3-cyanophenyl)urea
CID 64789061
1-(3-cyanophenyl)-3-(4-methylidenearsanylphenyl)urea
CID 161267287
1-(3-cyanophenyl)-3-(3-fluoro-4-hydroxyphenyl)urea
CID 64780329
2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98425742

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea (CID 70155895) is 1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea is N#Cc1cccc(NC(=O)Nc2ccc3oc(C4=COC(Cc5ccccc5)O4)c(O)c(=O)c3c2)c1.
What is the InChIKey of 1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea?
The InChIKey is KRGXGXJPUCKKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O6/c28-14-17-7-4-8-18(11-17)29-27(33)30-19-9-10-21-20(13-19)24(31)25(32)26(36-21)22-15-34-23(35-22)12-16-5-2-1-3-6-16/h1-11,13,15,23,32H,12H2,(H2,29,30,33).
What are the key properties of 1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea?
1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea has a molecular weight of 481.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-benzyl-1,3-dioxol-4-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 70155895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).