methyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate

C23H21FN2O4 — CID 11729234

IUPACmethyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate
SMILESCOC(=O)Cc1c(-c2cccc(NC(=O)OCc3ccccc3)c2)ccc(N)c1F
InChIInChI=1S/C23H21FN2O4/c1-29-21(27)13-19-18(10-11-20(25)22(19)24)16-8-5-9-17(12-16)26-23(28)30-14-15-6-3-2-4-7-15/h2-12H,13-14,25H2,1H3,(H,26,28)
InChIKeyQGYMBGWKDYDSII-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.54
Rot. Bonds6

About methyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate

methyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate (PubChem CID 11729234) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is methyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate
PubChem CID11729234
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Namemethyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate
SMILESCOC(=O)Cc1c(-c2cccc(NC(=O)OCc3ccccc3)c2)ccc(N)c1F
InChIInChI=1S/C23H21FN2O4/c1-29-21(27)13-19-18(10-11-20(25)22(19)24)16-8-5-9-17(12-16)26-23(28)30-14-15-6-3-2-4-7-15/h2-12H,13-14,25H2,1H3,(H,26,28)
InChIKeyQGYMBGWKDYDSII-UHFFFAOYSA-N
XLogP4.54
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]-3-(propan-2-ylamino)phenyl]acetic acid
CID 11729801
benzyl N-[3-(4-aminophenyl)phenyl]carbamate;hydrochloride
CID 76853740
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
methyl 2-(3-amino-2-methoxy-6-phenylphenyl)acetate
CID 11086866
benzyl N-[3-amino-5-(3-aminophenyl)phenyl]carbamate
CID 68788391
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
benzyl N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 110643709
benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618
benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
CID 22245060
benzyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]carbamate
CID 141445074

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate (CID 11729234) is methyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate is COC(=O)Cc1c(-c2cccc(NC(=O)OCc3ccccc3)c2)ccc(N)c1F.
What is the InChIKey of methyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate?
The InChIKey is QGYMBGWKDYDSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-29-21(27)13-19-18(10-11-20(25)22(19)24)16-8-5-9-17(12-16)26-23(28)30-14-15-6-3-2-4-7-15/h2-12H,13-14,25H2,1H3,(H,26,28).
What are the key properties of methyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate?
methyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate has a molecular weight of 408.43 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-amino-2-fluoro-6-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetate is sourced from PubChem (CID 11729234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).