(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C19H19NO7 — CID 2534321

IUPAC(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C19H19NO7/c1-24-16-10-14(11-17(25-2)19(16)26-3)6-9-18(21)27-12-13-4-7-15(8-5-13)20(22)23/h4-11H,12H2,1-3H3/b9-6+
InChIKeySWTHUZDNBGLACI-RMKNXTFCSA-N
MW373.36 g/mol
LogP3.38
Rot. Bonds8

About (4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 2534321) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID2534321
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C19H19NO7/c1-24-16-10-14(11-17(25-2)19(16)26-3)6-9-18(21)27-12-13-4-7-15(8-5-13)20(22)23/h4-11H,12H2,1-3H3/b9-6+
InChIKeySWTHUZDNBGLACI-RMKNXTFCSA-N
XLogP3.38
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91685310
(4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 27314652
(E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685303
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 132584465
(3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 4600569
(2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 42983490
(2-methoxy-5-methylphenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8935597
(3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 9095561

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 2534321) is (4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC.
What is the InChIKey of (4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is SWTHUZDNBGLACI-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H19NO7/c1-24-16-10-14(11-17(25-2)19(16)26-3)6-9-18(21)27-12-13-4-7-15(8-5-13)20(22)23/h4-11H,12H2,1-3H3/b9-6+.
What are the key properties of (4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 373.36 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2534321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).