1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea

C37H31ClN2O2 — CID 174443696

IUPAC1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea
SMILESNC(=O)N(CCc1ccc(Cl)cc1)c1c(-c2cccc3c4c(ccc23)C2=C(CC4)C(O)CC=C2)ccc2ccccc12
InChIInChI=1S/C37H31ClN2O2/c38-25-14-11-23(12-15-25)21-22-40(37(39)42)36-26-6-2-1-5-24(26)13-16-34(36)29-8-3-7-27-30(29)17-18-32-28-9-4-10-35(41)33(28)20-19-31(27)32/h1-9,11-18,35,41H,10,19-22H2,(H2,39,42)
InChIKeyNMUQJTDIDHVYGT-UHFFFAOYSA-N
MW571.12 g/mol
LogP8.46
Rot. Bonds5

About 1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea

1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea (PubChem CID 174443696) has the molecular formula C37H31ClN2O2 and a molecular weight of 571.12 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea
PubChem CID174443696
Molecular FormulaC37H31ClN2O2
Molecular Weight571.12 g/mol
Exact Mass570.21
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea
SMILESNC(=O)N(CCc1ccc(Cl)cc1)c1c(-c2cccc3c4c(ccc23)C2=C(CC4)C(O)CC=C2)ccc2ccccc12
InChIInChI=1S/C37H31ClN2O2/c38-25-14-11-23(12-15-25)21-22-40(37(39)42)36-26-6-2-1-5-24(26)13-16-34(36)29-8-3-7-27-30(29)17-18-32-28-9-4-10-35(41)33(28)20-19-31(27)32/h1-9,11-18,35,41H,10,19-22H2,(H2,39,42)
InChIKeyNMUQJTDIDHVYGT-UHFFFAOYSA-N
XLogP8.46
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.12
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea (CID 174443696) is 1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea is NC(=O)N(CCc1ccc(Cl)cc1)c1c(-c2cccc3c4c(ccc23)C2=C(CC4)C(O)CC=C2)ccc2ccccc12.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea?
The InChIKey is NMUQJTDIDHVYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31ClN2O2/c38-25-14-11-23(12-15-25)21-22-40(37(39)42)36-26-6-2-1-5-24(26)13-16-34(36)29-8-3-7-27-30(29)17-18-32-28-9-4-10-35(41)33(28)20-19-31(27)32/h1-9,11-18,35,41H,10,19-22H2,(H2,39,42).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea?
1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea has a molecular weight of 571.12 g/mol, XLogP of 8.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-1-[2-(7-hydroxy-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]urea is sourced from PubChem (CID 174443696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).