[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium

C21H19NO6 — CID 163120689

IUPAC[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c(Cc3cc[n-]c3)c(O)c(OC)c(O)c21
InChIInChI=1S/C21H18NO6/c1-27-21-18(25)14(8-11-6-7-22-10-11)20-17(19(21)26)15(24)9-16(28-20)12-2-4-13(23)5-3-12/h2-7,10,16,23H,8-9H2,1H3,(H2,24,25,26)/q-1/p+1
InChIKeyIAZUMFXAUUJPGD-UHFFFAOYSA-O
MW381.38 g/mol
LogP2.78
Rot. Bonds4

About [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium

[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium (PubChem CID 163120689) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium.

Molecular Properties

Compound Name[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium
PubChem CID163120689
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c(Cc3cc[n-]c3)c(O)c(OC)c(O)c21
InChIInChI=1S/C21H18NO6/c1-27-21-18(25)14(8-11-6-7-22-10-11)20-17(19(21)26)15(24)9-16(28-20)12-2-4-13(23)5-3-12/h2-7,10,16,23H,8-9H2,1H3,(H2,24,25,26)/q-1/p+1
InChIKeyIAZUMFXAUUJPGD-UHFFFAOYSA-O
XLogP2.78
TPSA114.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bostrycoidin
CID 72631
5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-pyridin-4-yl-2,3-dihydrochromen-4-one
CID 168271593
7-Desmethyl-6-methylbostrycoidin
CID 132967559
[6-Methoxy-2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 11633757
3-(Pyridin-3-yl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 44591967
6-[4-(4-Acetyl-3-hydroxy-2-propyl-phenoxymethyl)-phenoxy]-nicotinic acid
CID 59599515
2-[3-[(4-Acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid
CID 59599576
2,3-Dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one
CID 24747810
(2-(4-Methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)benzofuran-3-yl)(6-methoxypyridin-3-yl)methanone
CID 24818786
5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridin-4-ylchromen-4-one
CID 44265520
5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidyl]-2-(4-pyridyl)chromen-4-one
CID 49770995
2-(3,5-Dichloro-4-pyridinyl)-1-[2-[2-(4-hydroxyphenyl)ethoxy]-3,4-dimethoxyphenyl]ethanone
CID 118707988

Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium?
The IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium (CID 163120689) is [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium.
What is the SMILES notation for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium?
The canonical SMILES for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium is [H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c(Cc3cc[n-]c3)c(O)c(OC)c(O)c21.
What is the InChIKey of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium?
The InChIKey is IAZUMFXAUUJPGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18NO6/c1-27-21-18(25)14(8-11-6-7-22-10-11)20-17(19(21)26)15(24)9-16(28-20)12-2-4-13(23)5-3-12/h2-7,10,16,23H,8-9H2,1H3,(H2,24,25,26)/q-1/p+1.
What are the key properties of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium?
[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium has a molecular weight of 381.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium is sourced from PubChem (CID 163120689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).