CID 10837553

C27H25N2O5 — CID 10837553

IUPAC—
SMILESCCOC(=O)C(C(=O)OCC)C1(c2ccccc2)/C(=N/c2ccccc2)c2ccccc2N1[O]
InChIInChI=1S/C27H25N2O5/c1-3-33-25(30)23(26(31)34-4-2)27(19-13-7-5-8-14-19)24(28-20-15-9-6-10-16-20)21-17-11-12-18-22(21)29(27)32/h5-18,23H,3-4H2,1-2H3/b28-24+
InChIKeyXNJIAZSTSJMWIJ-ZZIIXHQDSA-N
MW457.51 g/mol
LogP4.61
Rot. Bonds7

About CID 10837553

CID 10837553 (PubChem CID 10837553) has the molecular formula C27H25N2O5 and a molecular weight of 457.51 g/mol.

Molecular Properties

Compound NameCID 10837553
PubChem CID10837553
Molecular FormulaC27H25N2O5
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name—
SMILESCCOC(=O)C(C(=O)OCC)C1(c2ccccc2)/C(=N/c2ccccc2)c2ccccc2N1[O]
InChIInChI=1S/C27H25N2O5/c1-3-33-25(30)23(26(31)34-4-2)27(19-13-7-5-8-14-19)24(28-20-15-9-6-10-16-20)21-17-11-12-18-22(21)29(27)32/h5-18,23H,3-4H2,1-2H3/b28-24+
InChIKeyXNJIAZSTSJMWIJ-ZZIIXHQDSA-N
XLogP4.61
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2R)-2-amino-2-phenylacetate
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CID 11036068
CID 11036068
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
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diethyl 2-propoxyazulene-1,3-dicarboxylate
CID 141346782
ethyl 4-[(1-methyl-2-oxoindol-3-ylidene)amino]benzoate
CID 23820110
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
ethyl 2-phenyliminobutanoate
CID 158237119
diethyl 3-(4-bromophenyl)imino-1'-tert-butyl-1-methyl-5'-oxospiro[indole-2,2'-pyrrole]-3',4'-dicarboxylate
CID 132596480

Frequently Asked Questions

What is the IUPAC name of CID 10837553?
The IUPAC name of CID 10837553 (CID 10837553) is not available.
What is the SMILES notation for CID 10837553?
The canonical SMILES for CID 10837553 is CCOC(=O)C(C(=O)OCC)C1(c2ccccc2)/C(=N/c2ccccc2)c2ccccc2N1[O].
What is the InChIKey of CID 10837553?
The InChIKey is XNJIAZSTSJMWIJ-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H25N2O5/c1-3-33-25(30)23(26(31)34-4-2)27(19-13-7-5-8-14-19)24(28-20-15-9-6-10-16-20)21-17-11-12-18-22(21)29(27)32/h5-18,23H,3-4H2,1-2H3/b28-24+.
What are the key properties of CID 10837553?
CID 10837553 has a molecular weight of 457.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10837553 is sourced from PubChem (CID 10837553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).