[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate

C25H29NO7 — CID 19184916

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2OC)cc1OC
InChIInChI=1S/C25H29NO7/c1-4-5-6-7-16-32-21-11-8-19(17-23(21)30-2)10-13-25(27)33-22-12-9-20(14-15-26(28)29)18-24(22)31-3/h8-15,17-18H,4-7,16H2,1-3H3/b13-10+,15-14+
InChIKeyQXWCXZQSVPYBNW-HFEXRDJISA-N
MW455.51 g/mol
LogP5.53
Rot. Bonds13

About [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 19184916) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID19184916
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2OC)cc1OC
InChIInChI=1S/C25H29NO7/c1-4-5-6-7-16-32-21-11-8-19(17-23(21)30-2)10-13-25(27)33-22-12-9-20(14-15-26(28)29)18-24(22)31-3/h8-15,17-18H,4-7,16H2,1-3H3/b13-10+,15-14+
InChIKeyQXWCXZQSVPYBNW-HFEXRDJISA-N
XLogP5.53
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoate
CID 19170382
1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 19170401
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 724692
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175246
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate (CID 19184916) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate is CCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2OC)cc1OC.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is QXWCXZQSVPYBNW-HFEXRDJISA-N. The full InChI is InChI=1S/C25H29NO7/c1-4-5-6-7-16-32-21-11-8-19(17-23(21)30-2)10-13-25(27)33-22-12-9-20(14-15-26(28)29)18-24(22)31-3/h8-15,17-18H,4-7,16H2,1-3H3/b13-10+,15-14+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 455.51 g/mol, XLogP of 5.53, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19184916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).