ethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide

C31H43NO3 — CID 145106994

IUPACethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide
SMILESC=C(C)/C=C(/C=C\C)\C=C\C(=O)NCCc1ccc(OC)c(OCc2ccccc2)c1.CC.CC
InChIInChI=1S/C27H31NO3.2C2H6/c1-5-9-22(18-21(2)3)13-15-27(29)28-17-16-23-12-14-25(30-4)26(19-23)31-20-24-10-7-6-8-11-24;2*1-2/h5-15,18-19H,2,16-17,20H2,1,3-4H3,(H,28,29);2*1-2H3/b9-5-,15-13+,22-18+;;
InChIKeyWGNDBMJGNFCHAD-XVEQXVFDSA-N
MW477.69 g/mol
LogP7.62
Rot. Bonds11

About ethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide

ethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide (PubChem CID 145106994) has the molecular formula C31H43NO3 and a molecular weight of 477.69 g/mol. Its IUPAC name is ethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide.

Molecular Properties

Compound Nameethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide
PubChem CID145106994
Molecular FormulaC31H43NO3
Molecular Weight477.69 g/mol
Exact Mass477.32
IUPAC Nameethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide
SMILESC=C(C)/C=C(/C=C\C)\C=C\C(=O)NCCc1ccc(OC)c(OCc2ccccc2)c1.CC.CC
InChIInChI=1S/C27H31NO3.2C2H6/c1-5-9-22(18-21(2)3)13-15-27(29)28-17-16-23-12-14-25(30-4)26(19-23)31-20-24-10-7-6-8-11-24;2*1-2/h5-15,18-19H,2,16-17,20H2,1,3-4H3,(H,28,29);2*1-2H3/b9-5-,15-13+,22-18+;;
InChIKeyWGNDBMJGNFCHAD-XVEQXVFDSA-N
XLogP7.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dimethoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide
CID 121395814
(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide;(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid;2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine
CID 158149952
2-cyano-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 22679906
N-[3-(3-methoxy-4-phenylmethoxyphenyl)propyl]acetamide
CID 46884554
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 11122675
(E)-3-(1-benzyltriazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9083294
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-phenylmethoxybenzamide
CID 102275791
1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 10506672
N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 45047916
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(phenoxymethyl)benzamide
CID 26733446
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 4646130

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide?
The IUPAC name of ethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide (CID 145106994) is ethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide.
What is the SMILES notation for ethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide?
The canonical SMILES for ethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide is C=C(C)/C=C(/C=C\C)\C=C\C(=O)NCCc1ccc(OC)c(OCc2ccccc2)c1.CC.CC.
What is the InChIKey of ethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide?
The InChIKey is WGNDBMJGNFCHAD-XVEQXVFDSA-N. The full InChI is InChI=1S/C27H31NO3.2C2H6/c1-5-9-22(18-21(2)3)13-15-27(29)28-17-16-23-12-14-25(30-4)26(19-23)31-20-24-10-7-6-8-11-24;2*1-2/h5-15,18-19H,2,16-17,20H2,1,3-4H3,(H,28,29);2*1-2H3/b9-5-,15-13+,22-18+;;.
What are the key properties of ethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide?
ethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide has a molecular weight of 477.69 g/mol, XLogP of 7.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienamide is sourced from PubChem (CID 145106994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).