8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline

C45H36Cl2N4O3 — CID 157457277

IUPAC8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline
SMILESNc1c(Cl)ccc2ccc(O)cc12.Nc1cccc(-c2ccccc2)c1.O=C(Nc1cccc(-c2ccccc2)c1)Nc1c(Cl)ccc2ccc(O)cc12
InChIInChI=1S/C23H17ClN2O2.C12H11N.C10H8ClNO/c24-21-12-10-16-9-11-19(27)14-20(16)22(21)26-23(28)25-18-8-4-7-17(13-18)15-5-2-1-3-6-15;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;11-9-4-2-6-1-3-7(13)5-8(6)10(9)12/h1-14,27H,(H2,25,26,28);1-9H,13H2;1-5,13H,12H2
InChIKeyBTMXJILNOFXWQG-UHFFFAOYSA-N
MW751.71 g/mol
LogP12.23
Rot. Bonds4

About 8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline

8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline (PubChem CID 157457277) has the molecular formula C45H36Cl2N4O3 and a molecular weight of 751.71 g/mol. Its IUPAC name is 8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline.

Molecular Properties

Compound Name8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline
PubChem CID157457277
Molecular FormulaC45H36Cl2N4O3
Molecular Weight751.71 g/mol
Exact Mass750.22
IUPAC Name8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline
SMILESNc1c(Cl)ccc2ccc(O)cc12.Nc1cccc(-c2ccccc2)c1.O=C(Nc1cccc(-c2ccccc2)c1)Nc1c(Cl)ccc2ccc(O)cc12
InChIInChI=1S/C23H17ClN2O2.C12H11N.C10H8ClNO/c24-21-12-10-16-9-11-19(27)14-20(16)22(21)26-23(28)25-18-8-4-7-17(13-18)15-5-2-1-3-6-15;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;11-9-4-2-6-1-3-7(13)5-8(6)10(9)12/h1-14,27H,(H2,25,26,28);1-9H,13H2;1-5,13H,12H2
InChIKeyBTMXJILNOFXWQG-UHFFFAOYSA-N
XLogP12.23
TPSA133.63 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.71
LogP ≤ 512.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-amino-7-chloronaphthalen-2-ol;8-aminonaphthalen-2-ol
CID 158485356
1-(3,4-dichlorophenyl)-3-(7-hydroxynaphthalen-1-yl)urea
CID 54581582
N-[3-(3-aminophenyl)phenyl]acetamide
CID 22724502
1-(7-hydroxynaphthalen-1-yl)-3-naphthalen-2-ylurea
CID 90803525
(3-phenylphenyl)carbamic acid
CID 611602
1-[3-(2-chloro-4-hydroxyphenyl)phenyl]-3-[2-(2-hydroxyethyl)phenyl]urea
CID 142259782
1-(4-aminocyclohexyl)-3-(3-phenylphenyl)urea
CID 167893023
1-(3,5-dichlorophenyl)-3-(7-hydroxynaphthalen-1-yl)urea
CID 54586433
1-(3-hydroxyphenyl)-3-(2-methylquinolin-4-yl)urea
CID 22745166
1-(7-hydroxynaphthalen-1-yl)-3-(3-methylphenyl)urea
CID 54581579
benzyl N-[3-(4-aminophenyl)phenyl]carbamate;hydrochloride
CID 76853740
benzyl N-[3-amino-5-(3-aminophenyl)phenyl]carbamate
CID 68788391

Frequently Asked Questions

What is the IUPAC name of 8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline?
The IUPAC name of 8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline (CID 157457277) is 8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline.
What is the SMILES notation for 8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline?
The canonical SMILES for 8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline is Nc1c(Cl)ccc2ccc(O)cc12.Nc1cccc(-c2ccccc2)c1.O=C(Nc1cccc(-c2ccccc2)c1)Nc1c(Cl)ccc2ccc(O)cc12.
What is the InChIKey of 8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline?
The InChIKey is BTMXJILNOFXWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O2.C12H11N.C10H8ClNO/c24-21-12-10-16-9-11-19(27)14-20(16)22(21)26-23(28)25-18-8-4-7-17(13-18)15-5-2-1-3-6-15;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;11-9-4-2-6-1-3-7(13)5-8(6)10(9)12/h1-14,27H,(H2,25,26,28);1-9H,13H2;1-5,13H,12H2.
What are the key properties of 8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline?
8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline has a molecular weight of 751.71 g/mol, XLogP of 12.23, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-chloronaphthalen-2-ol;1-(2-chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea;3-phenylaniline is sourced from PubChem (CID 157457277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).