(E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide

C24H23NO5 — CID 176849448

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCCc1ccccc1
InChIInChI=1S/C24H23NO5/c1-29-23-16-19(9-11-22(23)30-14-13-17-5-3-2-4-6-17)25-24(28)12-8-18-7-10-20(26)21(27)15-18/h2-12,15-16,26-27H,13-14H2,1H3,(H,25,28)/b12-8+
InChIKeyFWZRYXMGTNQUMA-XYOKQWHBSA-N
MW405.45 g/mol
LogP4.38
Rot. Bonds8

About (E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide (PubChem CID 176849448) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
PubChem CID176849448
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCCc1ccccc1
InChIInChI=1S/C24H23NO5/c1-29-23-16-19(9-11-22(23)30-14-13-17-5-3-2-4-6-17)25-24(28)12-8-18-7-10-20(26)21(27)15-18/h2-12,15-16,26-27H,13-14H2,1H3,(H,25,28)/b12-8+
InChIKeyFWZRYXMGTNQUMA-XYOKQWHBSA-N
XLogP4.38
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(3-phenylmethoxyphenyl)prop-2-enamide
CID 45376472
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
3-(3-methoxy-4-propoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 3440540
[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 176849426
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948
3-(3-methoxy-4-pentoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 4094107
(E)-N-[4-(dimethylamino)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1190683
3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 155521354
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3278216
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 55744196
(E)-3-(3,4-dihydroxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359510

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide (CID 176849448) is (E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide is COc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCCc1ccccc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide?
The InChIKey is FWZRYXMGTNQUMA-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H23NO5/c1-29-23-16-19(9-11-22(23)30-14-13-17-5-3-2-4-6-17)25-24(28)12-8-18-7-10-20(26)21(27)15-18/h2-12,15-16,26-27H,13-14H2,1H3,(H,25,28)/b12-8+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide has a molecular weight of 405.45 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 176849448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).