2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid

C23H27NO5 — CID 67889825

IUPAC2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C23H27NO5/c1-3-4-5-8-15-29-20-13-11-17(16-21(20)28-2)12-14-22(25)24-19-10-7-6-9-18(19)23(26)27/h6-7,9-14,16H,3-5,8,15H2,1-2H3,(H,24,25)(H,26,27)/b14-12+
InChIKeyDEAMBYYXGPJNTH-WYMLVPIESA-N
MW397.47 g/mol
LogP5.00
Rot. Bonds11

About 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 67889825) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID67889825
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C23H27NO5/c1-3-4-5-8-15-29-20-13-11-17(16-21(20)28-2)12-14-22(25)24-19-10-7-6-9-18(19)23(26)27/h6-7,9-14,16H,3-5,8,15H2,1-2H3,(H,24,25)(H,26,27)/b14-12+
InChIKeyDEAMBYYXGPJNTH-WYMLVPIESA-N
XLogP5.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
N-(2-ethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433188
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 3271455
N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 2788968
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889721
3-(3-methoxy-4-pentoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 4094107
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 143602565
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534546

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 67889825) is 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is CCCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC.
What is the InChIKey of 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is DEAMBYYXGPJNTH-WYMLVPIESA-N. The full InChI is InChI=1S/C23H27NO5/c1-3-4-5-8-15-29-20-13-11-17(16-21(20)28-2)12-14-22(25)24-19-10-7-6-9-18(19)23(26)27/h6-7,9-14,16H,3-5,8,15H2,1-2H3,(H,24,25)(H,26,27)/b14-12+.
What are the key properties of 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 397.47 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 67889825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).