methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate

C20H18N2O6 — CID 177483809

IUPACmethyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate
SMILESC=COCCOc1ccc(/C=C(/C#N)C(=O)OC)cc1/C=C(\C#N)C(=O)OC
InChIInChI=1S/C20H18N2O6/c1-4-27-7-8-28-18-6-5-14(10-16(12-21)19(23)25-2)9-15(18)11-17(13-22)20(24)26-3/h4-6,9-11H,1,7-8H2,2-3H3/b16-10-,17-11+
InChIKeyBHIDBYLBGHQQHC-VRNBXGKJSA-N
MW382.37 g/mol
LogP2.39
Rot. Bonds9

About methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate

methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate (PubChem CID 177483809) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate
PubChem CID177483809
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namemethyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate
SMILESC=COCCOc1ccc(/C=C(/C#N)C(=O)OC)cc1/C=C(\C#N)C(=O)OC
InChIInChI=1S/C20H18N2O6/c1-4-27-7-8-28-18-6-5-14(10-16(12-21)19(23)25-2)9-15(18)11-17(13-22)20(24)26-3/h4-6,9-11H,1,7-8H2,2-3H3/b16-10-,17-11+
InChIKeyBHIDBYLBGHQQHC-VRNBXGKJSA-N
XLogP2.39
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[2,5-bis(2-ethenoxyethoxy)phenyl]-2-cyanoprop-2-enoate
CID 102507389
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 35770710
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate (CID 177483809) is methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate is C=COCCOc1ccc(/C=C(/C#N)C(=O)OC)cc1/C=C(\C#N)C(=O)OC.
What is the InChIKey of methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate?
The InChIKey is BHIDBYLBGHQQHC-VRNBXGKJSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-4-27-7-8-28-18-6-5-14(10-16(12-21)19(23)25-2)9-15(18)11-17(13-22)20(24)26-3/h4-6,9-11H,1,7-8H2,2-3H3/b16-10-,17-11+.
What are the key properties of methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate?
methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate has a molecular weight of 382.37 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 177483809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).