1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene

C18H19NO4 — CID 124644927

IUPAC1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene
SMILESCOc1cc(C)c(OCc2ccccc2)cc1/C=C(\C)[N+](=O)[O-]
InChIInChI=1S/C18H19NO4/c1-13-9-18(22-3)16(10-14(2)19(20)21)11-17(13)23-12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3/b14-10+
InChIKeyDFPBRDQMGSDMRX-GXDHUFHOSA-N
MW313.35 g/mol
LogP4.22
Rot. Bonds6

About 1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene

1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene (PubChem CID 124644927) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene
PubChem CID124644927
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene
SMILESCOc1cc(C)c(OCc2ccccc2)cc1/C=C(\C)[N+](=O)[O-]
InChIInChI=1S/C18H19NO4/c1-13-9-18(22-3)16(10-14(2)19(20)21)11-17(13)23-12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3/b14-10+
InChIKeyDFPBRDQMGSDMRX-GXDHUFHOSA-N
XLogP4.22
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
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

2-methoxy-4-methyl-5-phenylmethoxybenzaldehyde
CID 71394668
2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
CID 134610819
3-[(Z)-2-nitroprop-1-enyl]-7-phenylmethoxy-1H-indole
CID 11324286
1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
CID 24721025
1,4-dimethoxy-2-methyl-5-[(E)-2-phenylprop-1-enyl]benzene
CID 10707027
1,4-dimethoxy-2-(2-nitroprop-1-enyl)-5-pentylbenzene
CID 154270012
1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
CID 23888814
1-bromo-4,5-dimethoxy-2-[(E)-2-nitroprop-1-enyl]benzene
CID 6150063
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylideneamino]guanidine
CID 168591750
1-[(2-chlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 12005127
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene?
The IUPAC name of 1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene (CID 124644927) is 1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene.
What is the SMILES notation for 1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene?
The canonical SMILES for 1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene is COc1cc(C)c(OCc2ccccc2)cc1/C=C(\C)[N+](=O)[O-].
What is the InChIKey of 1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene?
The InChIKey is DFPBRDQMGSDMRX-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13-9-18(22-3)16(10-14(2)19(20)21)11-17(13)23-12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3/b14-10+.
What are the key properties of 1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene?
1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene has a molecular weight of 313.35 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene is sourced from PubChem (CID 124644927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).