1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea

C25H23ClN2O3 — CID 142542482

IUPAC1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea
SMILESO=C(NCc1cc(O)cc(Cl)c1)Nc1ccc(CC2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C25H23ClN2O3/c26-20-12-17(13-22(29)14-20)15-27-25(31)28-21-9-5-16(6-10-21)11-19-8-7-18-3-1-2-4-23(18)24(19)30/h1-6,9-10,12-14,19,29H,7-8,11,15H2,(H2,27,28,31)
InChIKeyVVWCFFKQXWVHKV-UHFFFAOYSA-N
MW434.92 g/mol
LogP5.36
Rot. Bonds5

About 1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea

1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea (PubChem CID 142542482) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is 1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea
PubChem CID142542482
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea
SMILESO=C(NCc1cc(O)cc(Cl)c1)Nc1ccc(CC2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C25H23ClN2O3/c26-20-12-17(13-22(29)14-20)15-27-25(31)28-21-9-5-16(6-10-21)11-19-8-7-18-3-1-2-4-23(18)24(19)30/h1-6,9-10,12-14,19,29H,7-8,11,15H2,(H2,27,28,31)
InChIKeyVVWCFFKQXWVHKV-UHFFFAOYSA-N
XLogP5.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea?
The IUPAC name of 1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea (CID 142542482) is 1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea is O=C(NCc1cc(O)cc(Cl)c1)Nc1ccc(CC2CCc3ccccc3C2=O)cc1.
What is the InChIKey of 1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea?
The InChIKey is VVWCFFKQXWVHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c26-20-12-17(13-22(29)14-20)15-27-25(31)28-21-9-5-16(6-10-21)11-19-8-7-18-3-1-2-4-23(18)24(19)30/h1-6,9-10,12-14,19,29H,7-8,11,15H2,(H2,27,28,31).
What are the key properties of 1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea?
1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea has a molecular weight of 434.92 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-hydroxyphenyl)methyl]-3-[4-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]phenyl]urea is sourced from PubChem (CID 142542482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).