6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid

C17H14ClNO6 — CID 91028961

IUPAC6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)c2cc(Cl)c(OCc3ccccc3)cc2O1
InChIInChI=1S/C17H14ClNO6/c18-11-6-12-14(25-15(16(20)21)8-19(12)17(22)23)7-13(11)24-9-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,20,21)(H,22,23)
InChIKeyKDISPBLNVYSTRN-UHFFFAOYSA-N
MW363.75 g/mol
LogP3.25
Rot. Bonds4

About 6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid

6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid (PubChem CID 91028961) has the molecular formula C17H14ClNO6 and a molecular weight of 363.75 g/mol. Its IUPAC name is 6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
PubChem CID91028961
Molecular FormulaC17H14ClNO6
Molecular Weight363.75 g/mol
Exact Mass363.05
IUPAC Name6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)c2cc(Cl)c(OCc3ccccc3)cc2O1
InChIInChI=1S/C17H14ClNO6/c18-11-6-12-14(25-15(16(20)21)8-19(12)17(22)23)7-13(11)24-9-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,20,21)(H,22,23)
InChIKeyKDISPBLNVYSTRN-UHFFFAOYSA-N
XLogP3.25
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91069361
2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
2-(2,5-dichloro-4-phenylmethoxyphenyl)acetic acid
CID 5002950
4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 59367840
tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59367888
(2R)-N-methyl-4-(4-phenylmethoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945926
ethyl 5,6-bis(phenylmethoxy)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 139637319
4-chloro-2-(1,3-dioxolan-2-yl)-5-phenylmethoxyphenol
CID 57425044
(3-chloro-4-phenylmethoxyphenyl)-cyclopropylmethanone
CID 82550709
4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 47008589
(2R)-4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41198181

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid?
The IUPAC name of 6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid (CID 91028961) is 6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid.
What is the SMILES notation for 6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid?
The canonical SMILES for 6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid is O=C(O)C1CN(C(=O)O)c2cc(Cl)c(OCc3ccccc3)cc2O1.
What is the InChIKey of 6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid?
The InChIKey is KDISPBLNVYSTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO6/c18-11-6-12-14(25-15(16(20)21)8-19(12)17(22)23)7-13(11)24-9-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,20,21)(H,22,23).
What are the key properties of 6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid?
6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid has a molecular weight of 363.75 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid is sourced from PubChem (CID 91028961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).