[4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate

C27H29NO5 — CID 58240518

IUPAC[4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate
SMILESCCCCC(C)(C)Oc1ccc(-c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H29NO5/c1-5-6-17-27(3,4)33-25-16-13-22(18-24(25)28(30)31)20-11-14-23(15-12-20)32-26(29)21-9-7-19(2)8-10-21/h7-16,18H,5-6,17H2,1-4H3
InChIKeyJPSMVNSZMWGKEB-UHFFFAOYSA-N
MW447.53 g/mol
LogP7.14
Rot. Bonds9

About [4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate

[4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate (PubChem CID 58240518) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is [4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate
PubChem CID58240518
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name[4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate
SMILESCCCCC(C)(C)Oc1ccc(-c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H29NO5/c1-5-6-17-27(3,4)33-25-16-13-22(18-24(25)28(30)31)20-11-14-23(15-12-20)32-26(29)21-9-7-19(2)8-10-21/h7-16,18H,5-6,17H2,1-4H3
InChIKeyJPSMVNSZMWGKEB-UHFFFAOYSA-N
XLogP7.14
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
CID 102148966
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[4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate
CID 91549550
[4-(4-hexoxyphenyl)-2-nitrophenyl] 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 19809881
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CID 19809937
[4-(4-hexoxyphenyl)-2-nitrophenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 19809902
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CID 102475920
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate
CID 59271004
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate (CID 58240518) is [4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate is CCCCC(C)(C)Oc1ccc(-c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate?
The InChIKey is JPSMVNSZMWGKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-5-6-17-27(3,4)33-25-16-13-22(18-24(25)28(30)31)20-11-14-23(15-12-20)32-26(29)21-9-7-19(2)8-10-21/h7-16,18H,5-6,17H2,1-4H3.
What are the key properties of [4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate?
[4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate has a molecular weight of 447.53 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 58240518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).