5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C25H22ClNO3 — CID 66695495

IUPAC5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C25H22ClNO3/c1-25(2)11-16-21-15-6-4-3-5-13(15)7-8-18(21)27-23(22(16)20(29)12-25)14-9-17(26)24(30)19(28)10-14/h3-10,23,27-28,30H,11-12H2,1-2H3
InChIKeyMEPAXJHNZYJDNQ-UHFFFAOYSA-N
MW419.91 g/mol
LogP6.21
Rot. Bonds1

About 5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 66695495) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID66695495
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C25H22ClNO3/c1-25(2)11-16-21-15-6-4-3-5-13(15)7-8-18(21)27-23(22(16)20(29)12-25)14-9-17(26)24(30)19(28)10-14/h3-10,23,27-28,30H,11-12H2,1-2H3
InChIKeyMEPAXJHNZYJDNQ-UHFFFAOYSA-N
XLogP6.21
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 66695495) is 5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cc(O)c(O)c(Cl)c1.
What is the InChIKey of 5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is MEPAXJHNZYJDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-25(2)11-16-21-15-6-4-3-5-13(15)7-8-18(21)27-23(22(16)20(29)12-25)14-9-17(26)24(30)19(28)10-14/h3-10,23,27-28,30H,11-12H2,1-2H3.
What are the key properties of 5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 419.91 g/mol, XLogP of 6.21, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 66695495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).