3-chloro-5,8-dimethoxyphenanthrene-1,4-dione

C16H11ClO4 — CID 44550924

IUPAC3-chloro-5,8-dimethoxyphenanthrene-1,4-dione
SMILESCOc1ccc(OC)c2c3c(ccc12)C(=O)C=C(Cl)C3=O
InChIInChI=1S/C16H11ClO4/c1-20-12-5-6-13(21-2)14-9(12)4-3-8-11(18)7-10(17)16(19)15(8)14/h3-7H,1-2H3
InChIKeyAJEAPALSYRKLAE-UHFFFAOYSA-N
MW302.71 g/mol
LogP3.36
Rot. Bonds2

About 3-chloro-5,8-dimethoxyphenanthrene-1,4-dione

3-chloro-5,8-dimethoxyphenanthrene-1,4-dione (PubChem CID 44550924) has the molecular formula C16H11ClO4 and a molecular weight of 302.71 g/mol. Its IUPAC name is 3-chloro-5,8-dimethoxyphenanthrene-1,4-dione.

Molecular Properties

Compound Name3-chloro-5,8-dimethoxyphenanthrene-1,4-dione
PubChem CID44550924
Molecular FormulaC16H11ClO4
Molecular Weight302.71 g/mol
Exact Mass302.03
IUPAC Name3-chloro-5,8-dimethoxyphenanthrene-1,4-dione
SMILESCOc1ccc(OC)c2c3c(ccc12)C(=O)C=C(Cl)C3=O
InChIInChI=1S/C16H11ClO4/c1-20-12-5-6-13(21-2)14-9(12)4-3-8-11(18)7-10(17)16(19)15(8)14/h3-7H,1-2H3
InChIKeyAJEAPALSYRKLAE-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2,7,8-trimethoxynaphthalene-1,4-dione
CID 71387360
1,4-dimethoxybenzo[7]annulen-7-one
CID 11042148
2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione
CID 13412780
1,8-bis(6-methoxypyren-1-yl)pyrene
CID 58908186
2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
CID 174869830
6-methoxyphenalene-1,3-dione
CID 22763709
1,4,5,8-tetramethoxynaphthalene
CID 10220551
5,8-dimethoxy-2-(2,4,6-trimethylphenyl)naphthalen-1-ol
CID 11666936
7,15,17-trimethoxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3(8),4,6,9,12(20),13,15,17-decaene
CID 72722587
2-chloronaphthalene-1,4-dione
CID 12503870
2-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-5,8-dimethoxynaphthalene-1,4-dione
CID 634823
7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione
CID 23251770

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,8-dimethoxyphenanthrene-1,4-dione?
The IUPAC name of 3-chloro-5,8-dimethoxyphenanthrene-1,4-dione (CID 44550924) is 3-chloro-5,8-dimethoxyphenanthrene-1,4-dione.
What is the SMILES notation for 3-chloro-5,8-dimethoxyphenanthrene-1,4-dione?
The canonical SMILES for 3-chloro-5,8-dimethoxyphenanthrene-1,4-dione is COc1ccc(OC)c2c3c(ccc12)C(=O)C=C(Cl)C3=O.
What is the InChIKey of 3-chloro-5,8-dimethoxyphenanthrene-1,4-dione?
The InChIKey is AJEAPALSYRKLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO4/c1-20-12-5-6-13(21-2)14-9(12)4-3-8-11(18)7-10(17)16(19)15(8)14/h3-7H,1-2H3.
What are the key properties of 3-chloro-5,8-dimethoxyphenanthrene-1,4-dione?
3-chloro-5,8-dimethoxyphenanthrene-1,4-dione has a molecular weight of 302.71 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,8-dimethoxyphenanthrene-1,4-dione is sourced from PubChem (CID 44550924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).