[3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate

C16H17ClO7 — CID 162460189

IUPAC[3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(COCCOCCO)c(Cl)c(=O)oc2c1
InChIInChI=1S/C16H17ClO7/c1-10(19)23-11-2-3-12-13(9-22-7-6-21-5-4-18)15(17)16(20)24-14(12)8-11/h2-3,8,18H,4-7,9H2,1H3
InChIKeySRDVUGFYVGKXAF-UHFFFAOYSA-N
MW356.76 g/mol
LogP1.90
Rot. Bonds8

About [3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate

[3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate (PubChem CID 162460189) has the molecular formula C16H17ClO7 and a molecular weight of 356.76 g/mol. Its IUPAC name is [3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate
PubChem CID162460189
Molecular FormulaC16H17ClO7
Molecular Weight356.76 g/mol
Exact Mass356.07
IUPAC Name[3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(COCCOCCO)c(Cl)c(=O)oc2c1
InChIInChI=1S/C16H17ClO7/c1-10(19)23-11-2-3-12-13(9-22-7-6-21-5-4-18)15(17)16(20)24-14(12)8-11/h2-3,8,18H,4-7,9H2,1H3
InChIKeySRDVUGFYVGKXAF-UHFFFAOYSA-N
XLogP1.90
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate
CID 134867768
2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate
CID 23643937
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
[2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate
CID 19929402
[3-(chloromethyl)-1-benzofuran-6-yl] acetate
CID 59577463
(4-oxochromen-7-yl) acetate
CID 20979816
(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
CID 70687596
(8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide
CID 90484364
(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54703290
(3-acetyloxy-1-benzofuran-6-yl) acetate
CID 3787261
(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate
CID 54156543
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate?
The IUPAC name of [3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate (CID 162460189) is [3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate?
The canonical SMILES for [3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(COCCOCCO)c(Cl)c(=O)oc2c1.
What is the InChIKey of [3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate?
The InChIKey is SRDVUGFYVGKXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO7/c1-10(19)23-11-2-3-12-13(9-22-7-6-21-5-4-18)15(17)16(20)24-14(12)8-11/h2-3,8,18H,4-7,9H2,1H3.
What are the key properties of [3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate?
[3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate has a molecular weight of 356.76 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[2-(2-hydroxyethoxy)ethoxymethyl]-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 162460189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).