3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one

C24H20ClNO4 — CID 102456950

IUPAC3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(/C=C/c3cc(=O)oc4cc(Cl)ccc34)c(=O)oc2c1
InChIInChI=1S/C24H20ClNO4/c1-3-26(4-2)19-9-7-16-11-17(24(28)30-21(16)14-19)6-5-15-12-23(27)29-22-13-18(25)8-10-20(15)22/h5-14H,3-4H2,1-2H3/b6-5+
InChIKeyZBOMXNCSTBKSSH-AATRIKPKSA-N
MW421.88 g/mol
LogP5.57
Rot. Bonds5

About 3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one

3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one (PubChem CID 102456950) has the molecular formula C24H20ClNO4 and a molecular weight of 421.88 g/mol. Its IUPAC name is 3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one
PubChem CID102456950
Molecular FormulaC24H20ClNO4
Molecular Weight421.88 g/mol
Exact Mass421.11
IUPAC Name3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(/C=C/c3cc(=O)oc4cc(Cl)ccc34)c(=O)oc2c1
InChIInChI=1S/C24H20ClNO4/c1-3-26(4-2)19-9-7-16-11-17(24(28)30-21(16)14-19)6-5-15-12-23(27)29-22-13-18(25)8-10-20(15)22/h5-14H,3-4H2,1-2H3/b6-5+
InChIKeyZBOMXNCSTBKSSH-AATRIKPKSA-N
XLogP5.57
TPSA63.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
CID 166593954
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one
CID 15686902
7-(diethylamino)-3-[(E)-2-quinolin-2-ylethenyl]chromen-2-one
CID 15686898
3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 118426800
7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one
CID 140785647
3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one
CID 3518661
3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 123607433
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669
3-bromo-4-chloro-7-(diethylamino)chromen-2-one
CID 648878

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one?
The IUPAC name of 3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one (CID 102456950) is 3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one.
What is the SMILES notation for 3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one?
The canonical SMILES for 3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2cc(/C=C/c3cc(=O)oc4cc(Cl)ccc34)c(=O)oc2c1.
What is the InChIKey of 3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one?
The InChIKey is ZBOMXNCSTBKSSH-AATRIKPKSA-N. The full InChI is InChI=1S/C24H20ClNO4/c1-3-26(4-2)19-9-7-16-11-17(24(28)30-21(16)14-19)6-5-15-12-23(27)29-22-13-18(25)8-10-20(15)22/h5-14H,3-4H2,1-2H3/b6-5+.
What are the key properties of 3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one?
3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one has a molecular weight of 421.88 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 102456950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).