2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C18H19ClO3 — CID 705658

IUPAC2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC(C)=CCOc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
InChIInChI=1S/C18H19ClO3/c1-11(2)7-8-21-17-10-16-14(9-15(17)19)12-5-3-4-6-13(12)18(20)22-16/h7,9-10H,3-6,8H2,1-2H3
InChIKeyUXKQESFXXWWMDU-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.67
Rot. Bonds3

About 2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 705658) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is 2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID705658
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC(C)=CCOc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
InChIInChI=1S/C18H19ClO3/c1-11(2)7-8-21-17-10-16-14(9-15(17)19)12-5-3-4-6-13(12)18(20)22-16/h7,9-10H,3-6,8H2,1-2H3
InChIKeyUXKQESFXXWWMDU-UHFFFAOYSA-N
XLogP4.67
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile
CID 4914818
3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
CID 20993147
2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(3-hydroxypropyl)acetamide
CID 4903503
2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 87716876
methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 717399
2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2210666
(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 6943031
2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 124897982
2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide
CID 4910911
8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2252859
2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(2-morpholin-4-ylethyl)acetamide
CID 4910162
(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate
CID 1191210

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 705658) is 2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CC(C)=CCOc1cc2oc(=O)c3c(c2cc1Cl)CCCC3.
What is the InChIKey of 2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is UXKQESFXXWWMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-11(2)7-8-21-17-10-16-14(9-15(17)19)12-5-3-4-6-13(12)18(20)22-16/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 318.80 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 705658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).