1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea

C24H23N3O4 — CID 59731017

IUPAC1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(-c2cccc([N+](=O)[O-])c2)c1)Nc1cccc2c1CC(O)CC2
InChIInChI=1S/C24H23N3O4/c28-21-11-10-17-5-3-9-23(22(17)14-21)26-24(29)25-15-16-4-1-6-18(12-16)19-7-2-8-20(13-19)27(30)31/h1-9,12-13,21,28H,10-11,14-15H2,(H2,25,26,29)
InChIKeyHGHXXUVDVJOHQQ-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.43
Rot. Bonds5

About 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea

1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea (PubChem CID 59731017) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea
PubChem CID59731017
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(-c2cccc([N+](=O)[O-])c2)c1)Nc1cccc2c1CC(O)CC2
InChIInChI=1S/C24H23N3O4/c28-21-11-10-17-5-3-9-23(22(17)14-21)26-24(29)25-15-16-4-1-6-18(12-16)19-7-2-8-20(13-19)27(30)31/h1-9,12-13,21,28H,10-11,14-15H2,(H2,25,26,29)
InChIKeyHGHXXUVDVJOHQQ-UHFFFAOYSA-N
XLogP4.43
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(2,6-difluorophenyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 59731004
1-[[4-(2,5-dichlorophenyl)phenyl]methyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 59731025
ethane;1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 143038403
1-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-3-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 10367070
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea
CID 86855198
1-[(3-fluorophenyl)methyl]-3-(3-nitrophenyl)urea
CID 108898481
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
2-(cyclopropylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62505597
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea
CID 18322909

Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea?
The IUPAC name of 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea (CID 59731017) is 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea?
The canonical SMILES for 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea is O=C(NCc1cccc(-c2cccc([N+](=O)[O-])c2)c1)Nc1cccc2c1CC(O)CC2.
What is the InChIKey of 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea?
The InChIKey is HGHXXUVDVJOHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c28-21-11-10-17-5-3-9-23(22(17)14-21)26-24(29)25-15-16-4-1-6-18(12-16)19-7-2-8-20(13-19)27(30)31/h1-9,12-13,21,28H,10-11,14-15H2,(H2,25,26,29).
What are the key properties of 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea?
1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea has a molecular weight of 417.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-(3-nitrophenyl)phenyl]methyl]urea is sourced from PubChem (CID 59731017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).