(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate

C30H23NO7 — CID 73400070

IUPAC(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
SMILESCc1cccc2c(=O)c3c(O)cc(OC(=O)C(NC(=O)OCc4ccccc4)c4ccccc4)cc3oc12
InChIInChI=1S/C30H23NO7/c1-18-9-8-14-22-27(33)25-23(32)15-21(16-24(25)38-28(18)22)37-29(34)26(20-12-6-3-7-13-20)31-30(35)36-17-19-10-4-2-5-11-19/h2-16,26,32H,17H2,1H3,(H,31,35)
InChIKeyVEABXIZFGGXKBL-UHFFFAOYSA-N
MW509.51 g/mol
LogP5.53
Rot. Bonds6

About (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate

(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 73400070) has the molecular formula C30H23NO7 and a molecular weight of 509.51 g/mol. Its IUPAC name is (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
PubChem CID73400070
Molecular FormulaC30H23NO7
Molecular Weight509.51 g/mol
Exact Mass509.15
IUPAC Name(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
SMILESCc1cccc2c(=O)c3c(O)cc(OC(=O)C(NC(=O)OCc4ccccc4)c4ccccc4)cc3oc12
InChIInChI=1S/C30H23NO7/c1-18-9-8-14-22-27(33)25-23(32)15-21(16-24(25)38-28(18)22)37-29(34)26(20-12-6-3-7-13-20)31-30(35)36-17-19-10-4-2-5-11-19/h2-16,26,32H,17H2,1H3,(H,31,35)
InChIKeyVEABXIZFGGXKBL-UHFFFAOYSA-N
XLogP5.53
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate
CID 40943653
(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 40944071
(2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3707296
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3344720
(3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3755924
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
ethyl (1E)-N-hydroxy-2-phenyl-2-(phenylmethoxycarbonylamino)ethanimidate
CID 101141605

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate (CID 73400070) is (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate is Cc1cccc2c(=O)c3c(O)cc(OC(=O)C(NC(=O)OCc4ccccc4)c4ccccc4)cc3oc12.
What is the InChIKey of (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is VEABXIZFGGXKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO7/c1-18-9-8-14-22-27(33)25-23(32)15-21(16-24(25)38-28(18)22)37-29(34)26(20-12-6-3-7-13-20)31-30(35)36-17-19-10-4-2-5-11-19/h2-16,26,32H,17H2,1H3,(H,31,35).
What are the key properties of (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 509.51 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 73400070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).