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

C28H25NO6 — CID 163166210

IUPAC[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-2-phenyl-1-pyrrol-1-id-3-ylethyl]-2,3-dihydrochromen-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c1c(O)c(OC)c(O)c2[C@H](Cc1ccccc1)c1cc[n-]c1
InChIInChI=1S/C28H24NO6/c1-34-28-25(32)23(20(18-11-12-29-15-18)13-16-5-3-2-4-6-16)27-24(26(28)33)21(31)14-22(35-27)17-7-9-19(30)10-8-17/h2-12,15,20,22,30H,13-14H2,1H3,(H2,31,32,33)/q-1/p+1/t20-,22?/m1/s1
InChIKeyHAOAQCIGARFHNN-PSDZMVHGSA-O
MW471.51 g/mol
LogP4.56
Rot. Bonds6

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

[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-2-phenyl-1-pyrrol-1-id-3-ylethyl]-2,3-dihydrochromen-4-ylidene]oxidanium (PubChem CID 163166210) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-2-phenyl-1-pyrrol-1-id-3-ylethyl]-2,3-dihydrochromen-4-ylidene]oxidanium.

Molecular Properties

Compound Name[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-2-phenyl-1-pyrrol-1-id-3-ylethyl]-2,3-dihydrochromen-4-ylidene]oxidanium
PubChem CID163166210
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-2-phenyl-1-pyrrol-1-id-3-ylethyl]-2,3-dihydrochromen-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c1c(O)c(OC)c(O)c2[C@H](Cc1ccccc1)c1cc[n-]c1
InChIInChI=1S/C28H24NO6/c1-34-28-25(32)23(20(18-11-12-29-15-18)13-16-5-3-2-4-6-16)27-24(26(28)33)21(31)14-22(35-27)17-7-9-19(30)10-8-17/h2-12,15,20,22,30H,13-14H2,1H3,(H2,31,32,33)/q-1/p+1/t20-,22?/m1/s1
InChIKeyHAOAQCIGARFHNN-PSDZMVHGSA-O
XLogP4.56
TPSA114.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-2-phenyl-1-pyrrol-1-id-3-ylethyl]-2,3-dihydrochromen-4-ylidene]oxidanium?
The IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-2-phenyl-1-pyrrol-1-id-3-ylethyl]-2,3-dihydrochromen-4-ylidene]oxidanium (CID 163166210) is [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-2-phenyl-1-pyrrol-1-id-3-ylethyl]-2,3-dihydrochromen-4-ylidene]oxidanium.
What is the SMILES notation for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-2-phenyl-1-pyrrol-1-id-3-ylethyl]-2,3-dihydrochromen-4-ylidene]oxidanium?
The canonical SMILES for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-2-phenyl-1-pyrrol-1-id-3-ylethyl]-2,3-dihydrochromen-4-ylidene]oxidanium is [H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c1c(O)c(OC)c(O)c2[C@H](Cc1ccccc1)c1cc[n-]c1.
What is the InChIKey of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-2-phenyl-1-pyrrol-1-id-3-ylethyl]-2,3-dihydrochromen-4-ylidene]oxidanium?
The InChIKey is HAOAQCIGARFHNN-PSDZMVHGSA-O. The full InChI is InChI=1S/C28H24NO6/c1-34-28-25(32)23(20(18-11-12-29-15-18)13-16-5-3-2-4-6-16)27-24(26(28)33)21(31)14-22(35-27)17-7-9-19(30)10-8-17/h2-12,15,20,22,30H,13-14H2,1H3,(H2,31,32,33)/q-1/p+1/t20-,22?/m1/s1.
What are the key properties of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-2-phenyl-1-pyrrol-1-id-3-ylethyl]-2,3-dihydrochromen-4-ylidene]oxidanium?
[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-2-phenyl-1-pyrrol-1-id-3-ylethyl]-2,3-dihydrochromen-4-ylidene]oxidanium has a molecular weight of 471.51 g/mol, XLogP of 4.56, 6 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-[(1R)-2-phenyl-1-pyrrol-1-id-3-ylethyl]-2,3-dihydrochromen-4-ylidene]oxidanium is sourced from PubChem (CID 163166210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).