2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid

C29H27ClN2O4 — CID 88971167

IUPAC2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid
SMILESC[C@H](c1cccc2ccccc12)N(Cl)CC1CN(c2ccc(OCC(=O)O)cc2)c2ccccc2O1
InChIInChI=1S/C29H27ClN2O4/c1-20(25-10-6-8-21-7-2-3-9-26(21)25)32(30)18-24-17-31(27-11-4-5-12-28(27)36-24)22-13-15-23(16-14-22)35-19-29(33)34/h2-16,20,24H,17-19H2,1H3,(H,33,34)/t20-,24?/m1/s1
InChIKeySZRIKWGYWWMVCA-CGHJUBPDSA-N
MW503.00 g/mol
LogP6.42
Rot. Bonds8

About 2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid

2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid (PubChem CID 88971167) has the molecular formula C29H27ClN2O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid
PubChem CID88971167
Molecular FormulaC29H27ClN2O4
Molecular Weight503.00 g/mol
Exact Mass502.17
IUPAC Name2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid
SMILESC[C@H](c1cccc2ccccc12)N(Cl)CC1CN(c2ccc(OCC(=O)O)cc2)c2ccccc2O1
InChIInChI=1S/C29H27ClN2O4/c1-20(25-10-6-8-21-7-2-3-9-26(21)25)32(30)18-24-17-31(27-11-4-5-12-28(27)36-24)22-13-15-23(16-14-22)35-19-29(33)34/h2-16,20,24H,17-19H2,1H3,(H,33,34)/t20-,24?/m1/s1
InChIKeySZRIKWGYWWMVCA-CGHJUBPDSA-N
XLogP6.42
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid (CID 88971167) is 2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid is C[C@H](c1cccc2ccccc12)N(Cl)CC1CN(c2ccc(OCC(=O)O)cc2)c2ccccc2O1.
What is the InChIKey of 2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid?
The InChIKey is SZRIKWGYWWMVCA-CGHJUBPDSA-N. The full InChI is InChI=1S/C29H27ClN2O4/c1-20(25-10-6-8-21-7-2-3-9-26(21)25)32(30)18-24-17-31(27-11-4-5-12-28(27)36-24)22-13-15-23(16-14-22)35-19-29(33)34/h2-16,20,24H,17-19H2,1H3,(H,33,34)/t20-,24?/m1/s1.
What are the key properties of 2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid?
2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid has a molecular weight of 503.00 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[chloro-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 88971167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).