2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride

C19H20ClNO3 — CID 86609831

IUPAC2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride
SMILESCc1cc(C(=O)Cl)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C19H20ClNO3/c1-12-9-18(13(2)8-15(12)19(20)22)23-11-14-10-21(3)16-6-4-5-7-17(16)24-14/h4-9,14H,10-11H2,1-3H3/t14-/m0/s1
InChIKeySPIIWIXAOJWCHP-AWEZNQCLSA-N
MW345.83 g/mol
LogP3.96
Rot. Bonds4

About 2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride

2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride (PubChem CID 86609831) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride.

Molecular Properties

Compound Name2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride
PubChem CID86609831
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride
SMILESCc1cc(C(=O)Cl)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C19H20ClNO3/c1-12-9-18(13(2)8-15(12)19(20)22)23-11-14-10-21(3)16-6-4-5-7-17(16)24-14/h4-9,14H,10-11H2,1-3H3/t14-/m0/s1
InChIKeySPIIWIXAOJWCHP-AWEZNQCLSA-N
XLogP3.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride?
The IUPAC name of 2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride (CID 86609831) is 2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride.
What is the SMILES notation for 2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride?
The canonical SMILES for 2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride is Cc1cc(C(=O)Cl)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1.
What is the InChIKey of 2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride?
The InChIKey is SPIIWIXAOJWCHP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-12-9-18(13(2)8-15(12)19(20)22)23-11-14-10-21(3)16-6-4-5-7-17(16)24-14/h4-9,14H,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of 2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride?
2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride has a molecular weight of 345.83 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride is sourced from PubChem (CID 86609831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).