1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea

C26H28ClN3O5 — CID 146347131

IUPAC1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea
SMILESCOc1ccc(C(CCCCNC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H28ClN3O5/c1-34-21-11-6-18(7-12-21)23(19-8-13-22(35-2)14-9-19)5-3-4-16-28-26(31)29-20-10-15-24(27)25(17-20)30(32)33/h6-15,17,23H,3-5,16H2,1-2H3,(H2,28,29,31)
InChIKeyQMPRVWKYCBWFIV-UHFFFAOYSA-N
MW497.98 g/mol
LogP6.39
Rot. Bonds11

About 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea

1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea (PubChem CID 146347131) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea
PubChem CID146347131
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC Name1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea
SMILESCOc1ccc(C(CCCCNC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H28ClN3O5/c1-34-21-11-6-18(7-12-21)23(19-8-13-22(35-2)14-9-19)5-3-4-16-28-26(31)29-20-10-15-24(27)25(17-20)30(32)33/h6-15,17,23H,3-5,16H2,1-2H3,(H2,28,29,31)
InChIKeyQMPRVWKYCBWFIV-UHFFFAOYSA-N
XLogP6.39
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

AG-26
CID 727787
1-[2-(4-Methoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2981704
1-[5,5-Bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 162652683
US10265310, Example 45
CID 145866719
1-(4-Chlorophenyl)-3-[1-(4-methoxyphenyl)propan-2-yl]urea
CID 162664348
1-(4-Chlorophenyl)-3-[3-(4-methoxyphenyl)propyl]urea
CID 84514188
US10265310, Example 46
CID 134347424
US10265310, Example 2
CID 145866690
US10265310, Example 4
CID 145866692
N-[2-(2-methoxyphenyl)ethyl]-N'-(3-nitrophenyl)urea
CID 971016
N'-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 108507388
1-(4-Chlorophenyl)-3-[3-[2-(4-methoxyphenyl)ethyl]phenyl]urea
CID 155567078

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea?
The IUPAC name of 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea (CID 146347131) is 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea.
What is the SMILES notation for 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea?
The canonical SMILES for 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea is COc1ccc(C(CCCCNC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea?
The InChIKey is QMPRVWKYCBWFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5/c1-34-21-11-6-18(7-12-21)23(19-8-13-22(35-2)14-9-19)5-3-4-16-28-26(31)29-20-10-15-24(27)25(17-20)30(32)33/h6-15,17,23H,3-5,16H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea?
1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea has a molecular weight of 497.98 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea is sourced from PubChem (CID 146347131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).