methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate

C25H25NO6 — CID 161299547

IUPACmethane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate
SMILESC.C=COc1ccc(C(=O)Oc2ccc(-c3ccc(OC(C)C)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C24H21NO6.CH4/c1-4-29-20-10-7-18(8-11-20)24(26)31-21-12-5-17(6-13-21)19-9-14-23(30-16(2)3)22(15-19)25(27)28;/h4-16H,1H2,2-3H3;1H4
InChIKeyVHKPIMUALBKIAJ-UHFFFAOYSA-N
MW435.48 g/mol
LogP6.43
Rot. Bonds8

About methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate

methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate (PubChem CID 161299547) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate.

Molecular Properties

Compound Namemethane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate
PubChem CID161299547
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Namemethane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate
SMILESC.C=COc1ccc(C(=O)Oc2ccc(-c3ccc(OC(C)C)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C24H21NO6.CH4/c1-4-29-20-10-7-18(8-11-20)24(26)31-21-12-5-17(6-13-21)19-9-14-23(30-16(2)3)22(15-19)25(27)28;/h4-16H,1H2,2-3H3;1H4
InChIKeyVHKPIMUALBKIAJ-UHFFFAOYSA-N
XLogP6.43
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 11103778
[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
CID 102148966
[4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate
CID 59768991
3-nitro-4-propan-2-yloxybenzoyl chloride
CID 164518818
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate
CID 59271004
[4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate
CID 58240518
[4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate
CID 67203637
[4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate
CID 22922925
[4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate
CID 59266252
2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
CID 118247634
[2-nitro-4-(3-nitro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 102248279
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652

Frequently Asked Questions

What is the IUPAC name of methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate?
The IUPAC name of methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate (CID 161299547) is methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate.
What is the SMILES notation for methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate?
The canonical SMILES for methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate is C.C=COc1ccc(C(=O)Oc2ccc(-c3ccc(OC(C)C)c([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate?
The InChIKey is VHKPIMUALBKIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6.CH4/c1-4-29-20-10-7-18(8-11-20)24(26)31-21-12-5-17(6-13-21)19-9-14-23(30-16(2)3)22(15-19)25(27)28;/h4-16H,1H2,2-3H3;1H4.
What are the key properties of methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate?
methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate has a molecular weight of 435.48 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[4-(3-nitro-4-propan-2-yloxyphenyl)phenyl] 4-ethenoxybenzoate is sourced from PubChem (CID 161299547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).