1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea

C33H29ClN2O3 — CID 18676028

IUPAC1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea
SMILESCCN(C(=O)NCc1ccc(Cc2c(-c3ccc(O)cc3)ccc3cc(O)ccc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C33H29ClN2O3/c1-2-36(27-12-10-26(34)11-13-27)33(39)35-21-23-5-3-22(4-6-23)19-32-30(24-7-14-28(37)15-8-24)17-9-25-20-29(38)16-18-31(25)32/h3-18,20,37-38H,2,19,21H2,1H3,(H,35,39)
InChIKeyKXECNBBTPNGMQB-UHFFFAOYSA-N
MW537.06 g/mol
LogP7.90
Rot. Bonds7

About 1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea

1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea (PubChem CID 18676028) has the molecular formula C33H29ClN2O3 and a molecular weight of 537.06 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea
PubChem CID18676028
Molecular FormulaC33H29ClN2O3
Molecular Weight537.06 g/mol
Exact Mass536.19
IUPAC Name1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea
SMILESCCN(C(=O)NCc1ccc(Cc2c(-c3ccc(O)cc3)ccc3cc(O)ccc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C33H29ClN2O3/c1-2-36(27-12-10-26(34)11-13-27)33(39)35-21-23-5-3-22(4-6-23)19-32-30(24-7-14-28(37)15-8-24)17-9-25-20-29(38)16-18-31(25)32/h3-18,20,37-38H,2,19,21H2,1H3,(H,35,39)
InChIKeyKXECNBBTPNGMQB-UHFFFAOYSA-N
XLogP7.90
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.06
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea (CID 18676028) is 1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea is CCN(C(=O)NCc1ccc(Cc2c(-c3ccc(O)cc3)ccc3cc(O)ccc23)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea?
The InChIKey is KXECNBBTPNGMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN2O3/c1-2-36(27-12-10-26(34)11-13-27)33(39)35-21-23-5-3-22(4-6-23)19-32-30(24-7-14-28(37)15-8-24)17-9-25-20-29(38)16-18-31(25)32/h3-18,20,37-38H,2,19,21H2,1H3,(H,35,39).
What are the key properties of 1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea?
1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea has a molecular weight of 537.06 g/mol, XLogP of 7.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea is sourced from PubChem (CID 18676028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).