3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate

C23H14ClO5- — CID 7746624

IUPAC3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
SMILESO=C([O-])c1cccc(COc2c(-c3ccccc3)oc3ccc(Cl)cc3c2=O)c1
InChIInChI=1S/C23H15ClO5/c24-17-9-10-19-18(12-17)20(25)22(21(29-19)15-6-2-1-3-7-15)28-13-14-5-4-8-16(11-14)23(26)27/h1-12H,13H2,(H,26,27)/p-1
InChIKeyNKEXDYFJNSQNLP-UHFFFAOYSA-M
MW405.81 g/mol
LogP4.06
Rot. Bonds5

About 3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate

3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate (PubChem CID 7746624) has the molecular formula C23H14ClO5- and a molecular weight of 405.81 g/mol. Its IUPAC name is 3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
PubChem CID7746624
Molecular FormulaC23H14ClO5-
Molecular Weight405.81 g/mol
Exact Mass405.05
IUPAC Name3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
SMILESO=C([O-])c1cccc(COc2c(-c3ccccc3)oc3ccc(Cl)cc3c2=O)c1
InChIInChI=1S/C23H15ClO5/c24-17-9-10-19-18(12-17)20(25)22(21(29-19)15-6-2-1-3-7-15)28-13-14-5-4-8-16(11-14)23(26)27/h1-12H,13H2,(H,26,27)/p-1
InChIKeyNKEXDYFJNSQNLP-UHFFFAOYSA-M
XLogP4.06
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-(4-chlorophenyl)-3-[(3-chlorophenyl)methoxy]chromen-4-one
CID 21000417
6-chloro-3-[(2,4-dichlorophenyl)methoxy]-2-phenylchromen-4-one
CID 21000206
6-chloro-2-(furan-3-yl)-3-phenylmethoxychromen-4-one
CID 102287336
5-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]-N-hydroxythiophene-2-carboxamide
CID 175508448
5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid
CID 21000428
6-chloro-3-[(4-chlorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 7746678
6-chloro-3-[(3-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)chromen-4-one
CID 21000612
6-chloro-2-(5-methylfuran-2-yl)-3-phenylmethoxychromen-4-one
CID 10406627
2-methoxyethyl 2-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxyacetate
CID 7746637
methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate
CID 101197009
3-[(2,4,6-trichlorophenoxy)methyl]benzoate
CID 7015973
(6-chloro-4-oxo-2-phenylchromen-3-yl) ethyl carbonate
CID 7746589

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate?
The IUPAC name of 3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate (CID 7746624) is 3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate.
What is the SMILES notation for 3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate?
The canonical SMILES for 3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate is O=C([O-])c1cccc(COc2c(-c3ccccc3)oc3ccc(Cl)cc3c2=O)c1.
What is the InChIKey of 3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate?
The InChIKey is NKEXDYFJNSQNLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H15ClO5/c24-17-9-10-19-18(12-17)20(25)22(21(29-19)15-6-2-1-3-7-15)28-13-14-5-4-8-16(11-14)23(26)27/h1-12H,13H2,(H,26,27)/p-1.
What are the key properties of 3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate?
3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate has a molecular weight of 405.81 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 7746624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).