3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one

C23H17NO5 — CID 101038953

IUPAC3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one
SMILESCOc1cc(/C=C/C(=O)c2cc3c(=O)c4ccccc4[nH]c3cc2O)ccc1O
InChIInChI=1S/C23H17NO5/c1-29-22-10-13(7-9-20(22)26)6-8-19(25)16-11-15-18(12-21(16)27)24-17-5-3-2-4-14(17)23(15)28/h2-12,26-27H,1H3,(H,24,28)/b8-6+
InChIKeyLAZQOIYSMWOMQS-SOFGYWHQSA-N
MW387.39 g/mol
LogP4.00
Rot. Bonds4

About 3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one

3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one (PubChem CID 101038953) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is 3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one.

Molecular Properties

Compound Name3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one
PubChem CID101038953
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one
SMILESCOc1cc(/C=C/C(=O)c2cc3c(=O)c4ccccc4[nH]c3cc2O)ccc1O
InChIInChI=1S/C23H17NO5/c1-29-22-10-13(7-9-20(22)26)6-8-19(25)16-11-15-18(12-21(16)27)24-17-5-3-2-4-14(17)23(15)28/h2-12,26-27H,1H3,(H,24,28)/b8-6+
InChIKeyLAZQOIYSMWOMQS-SOFGYWHQSA-N
XLogP4.00
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448318
1-(2,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 3981090
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481
(E)-1-(4-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 122187514
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
3-(4-hydroxy-3-methoxyphenyl)-1-(4-phenylquinolin-3-yl)prop-2-en-1-one
CID 66906700
(E)-1-(2,5-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381963
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 6266711
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 78873903
(E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 127025128
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
3-(4-hydroxy-3-methoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one
CID 3021328

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one?
The IUPAC name of 3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one (CID 101038953) is 3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one.
What is the SMILES notation for 3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one?
The canonical SMILES for 3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one is COc1cc(/C=C/C(=O)c2cc3c(=O)c4ccccc4[nH]c3cc2O)ccc1O.
What is the InChIKey of 3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one?
The InChIKey is LAZQOIYSMWOMQS-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H17NO5/c1-29-22-10-13(7-9-20(22)26)6-8-19(25)16-11-15-18(12-21(16)27)24-17-5-3-2-4-14(17)23(15)28/h2-12,26-27H,1H3,(H,24,28)/b8-6+.
What are the key properties of 3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one?
3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one has a molecular weight of 387.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one is sourced from PubChem (CID 101038953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).