(3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C16H13Cl2NO4 — CID 11530465

IUPAC(3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCOc1ccc2c(c1)OCCN2C(=O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO4/c1-22-10-2-3-13-14(8-10)23-5-4-19(13)16(21)9-6-11(17)15(20)12(18)7-9/h2-3,6-8,20H,4-5H2,1H3
InChIKeyWCIGJPLRYVBTHQ-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.75
Rot. Bonds2

About (3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

(3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 11530465) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is (3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID11530465
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name(3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCOc1ccc2c(c1)OCCN2C(=O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO4/c1-22-10-2-3-13-14(8-10)23-5-4-19(13)16(21)9-6-11(17)15(20)12(18)7-9/h2-3,6-8,20H,4-5H2,1H3
InChIKeyWCIGJPLRYVBTHQ-UHFFFAOYSA-N
XLogP3.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of (3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 11530465) is (3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for (3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for (3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is COc1ccc2c(c1)OCCN2C(=O)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of (3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is WCIGJPLRYVBTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c1-22-10-2-3-13-14(8-10)23-5-4-19(13)16(21)9-6-11(17)15(20)12(18)7-9/h2-3,6-8,20H,4-5H2,1H3.
What are the key properties of (3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
(3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 354.19 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-hydroxyphenyl)-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 11530465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).