2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane

C39H42N2O8 — CID 159660841

IUPAC2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane
SMILESC.CCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1C.CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1C
InChIInChI=1S/2C19H19NO4.CH4/c1-3-24-17-10-8-14(12-13(17)2)9-11-18(21)20-16-7-5-4-6-15(16)19(22)23;1-3-24-17-12-14(9-8-13(17)2)10-11-18(21)20-16-7-5-4-6-15(16)19(22)23;/h2*4-12H,3H2,1-2H3,(H,20,21)(H,22,23);1H4/b11-9+;11-10+;
InChIKeyMSTYFAYWYYQSBP-UPNFAIPASA-N
MW666.77 g/mol
LogP8.12
Rot. Bonds12

About 2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane

2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane (PubChem CID 159660841) has the molecular formula C39H42N2O8 and a molecular weight of 666.77 g/mol. Its IUPAC name is 2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane.

Molecular Properties

Compound Name2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane
PubChem CID159660841
Molecular FormulaC39H42N2O8
Molecular Weight666.77 g/mol
Exact Mass666.29
IUPAC Name2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane
SMILESC.CCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1C.CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1C
InChIInChI=1S/2C19H19NO4.CH4/c1-3-24-17-10-8-14(12-13(17)2)9-11-18(21)20-16-7-5-4-6-15(16)19(22)23;1-3-24-17-12-14(9-8-13(17)2)10-11-18(21)20-16-7-5-4-6-15(16)19(22)23;/h2*4-12H,3H2,1-2H3,(H,20,21)(H,22,23);1H4/b11-9+;11-10+;
InChIKeyMSTYFAYWYYQSBP-UPNFAIPASA-N
XLogP8.12
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 58.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
(E)-N-(2-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732821
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
2-[[(E)-3-[4-(4-hydroxy-2,4-dimethylpentan-2-yl)oxy-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 134468923
2-[[(E)-3-(3-methoxy-4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 175283840
2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid
CID 74334429
N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride
CID 67648367
2-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 135290061
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane?
The IUPAC name of 2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane (CID 159660841) is 2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane.
What is the SMILES notation for 2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane?
The canonical SMILES for 2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane is C.CCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1C.CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1C.
What is the InChIKey of 2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane?
The InChIKey is MSTYFAYWYYQSBP-UPNFAIPASA-N. The full InChI is InChI=1S/2C19H19NO4.CH4/c1-3-24-17-10-8-14(12-13(17)2)9-11-18(21)20-16-7-5-4-6-15(16)19(22)23;1-3-24-17-12-14(9-8-13(17)2)10-11-18(21)20-16-7-5-4-6-15(16)19(22)23;/h2*4-12H,3H2,1-2H3,(H,20,21)(H,22,23);1H4/b11-9+;11-10+;.
What are the key properties of 2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane?
2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane has a molecular weight of 666.77 g/mol, XLogP of 8.12, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane is sourced from PubChem (CID 159660841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).