3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one

C22H27NO4 — CID 169099666

IUPAC3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one
SMILESCCN(CC)CCCCOc1ccc2c(c1)oc(=O)c1cc(OC)ccc12
InChIInChI=1S/C22H27NO4/c1-4-23(5-2)12-6-7-13-26-17-9-11-19-18-10-8-16(25-3)14-20(18)22(24)27-21(19)15-17/h8-11,14-15H,4-7,12-13H2,1-3H3
InChIKeyHCKSQTOLKMQKFG-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.46
Rot. Bonds9

About 3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one

3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one (PubChem CID 169099666) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one
PubChem CID169099666
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one
SMILESCCN(CC)CCCCOc1ccc2c(c1)oc(=O)c1cc(OC)ccc12
InChIInChI=1S/C22H27NO4/c1-4-23(5-2)12-6-7-13-26-17-9-11-19-18-10-8-16(25-3)14-20(18)22(24)27-21(19)15-17/h8-11,14-15H,4-7,12-13H2,1-3H3
InChIKeyHCKSQTOLKMQKFG-UHFFFAOYSA-N
XLogP4.46
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
N,N-diethyl-2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 1072484
3-[4-(diethylamino)butoxy]xanthen-9-one
CID 25199046
7-[2-(diethylamino)ethoxy]-4-hydroxy-3-(4-methoxyphenyl)chromen-2-one
CID 141398776
8-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 1347567
ethyl 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 4914742
3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one
CID 1332673
3-[2-(diethylamino)ethoxy]-6-ethoxyxanthen-9-one
CID 154225288
3-chloro-8-methoxybenzo[c]chromen-6-one
CID 164598037
3-bromo-7-[3-(diethylamino)propoxy]chromen-2-one
CID 20665905
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
CID 2906441
3-[2-(diethylamino)ethoxy]-6-[2-[ethyl(methyl)amino]ethoxy]xanthen-9-one
CID 142069060

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one?
The IUPAC name of 3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one (CID 169099666) is 3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one.
What is the SMILES notation for 3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one?
The canonical SMILES for 3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one is CCN(CC)CCCCOc1ccc2c(c1)oc(=O)c1cc(OC)ccc12.
What is the InChIKey of 3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one?
The InChIKey is HCKSQTOLKMQKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-23(5-2)12-6-7-13-26-17-9-11-19-18-10-8-16(25-3)14-20(18)22(24)27-21(19)15-17/h8-11,14-15H,4-7,12-13H2,1-3H3.
What are the key properties of 3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one?
3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one has a molecular weight of 369.46 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one is sourced from PubChem (CID 169099666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).