1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene

C19H21NO5 — CID 86730354

IUPAC1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
SMILESCOCCCOc1ccc(/C=C/[N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-23-12-5-13-24-18-9-8-16(10-11-20(21)22)14-19(18)25-15-17-6-3-2-4-7-17/h2-4,6-11,14H,5,12-13,15H2,1H3/b11-10+
InChIKeyBGCLMRIYUGALHH-ZHACJKMWSA-N
MW343.38 g/mol
LogP3.93
Rot. Bonds10

About 1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene

1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene (PubChem CID 86730354) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
PubChem CID86730354
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
SMILESCOCCCOc1ccc(/C=C/[N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-23-12-5-13-24-18-9-8-16(10-11-20(21)22)14-19(18)25-15-17-6-3-2-4-7-17/h2-4,6-11,14H,5,12-13,15H2,1H3/b11-10+
InChIKeyBGCLMRIYUGALHH-ZHACJKMWSA-N
XLogP3.93
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
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

1-(2-ethoxyethoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 86730339
1-(3-methoxypropoxy)-2-phenylmethoxy-4-[(E)-prop-1-enyl]benzene
CID 90350663
1-methoxy-2-[(4-methoxyphenyl)methoxy]-4-[(E)-2-nitroethenyl]benzene
CID 10946993
1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene
CID 6035841
1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 19170401
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
5-(2-nitroethenyl)-2-phenylmethoxypyridine
CID 66707987
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175246
1-[(E)-2-nitroethenyl]-3,5-bis(phenylmethoxy)benzene
CID 11792933
4-(2-nitroethenyl)-1,2-bis(phenylmethoxy)benzene
CID 134086728
1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
CID 23888814

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene?
The IUPAC name of 1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene (CID 86730354) is 1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene.
What is the SMILES notation for 1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene?
The canonical SMILES for 1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene is COCCCOc1ccc(/C=C/[N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of 1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene?
The InChIKey is BGCLMRIYUGALHH-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H21NO5/c1-23-12-5-13-24-18-9-8-16(10-11-20(21)22)14-19(18)25-15-17-6-3-2-4-7-17/h2-4,6-11,14H,5,12-13,15H2,1H3/b11-10+.
What are the key properties of 1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene?
1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene has a molecular weight of 343.38 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene is sourced from PubChem (CID 86730354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).