CID 7104414

C33H21NO7 — CID 7104414

IUPAC—
SMILESCc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H](c3cccc([N+](=O)[O-])c3)C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C33H21NO7/c1-18-13-15-19(16-14-18)31-32(27(35)22-9-2-3-10-23(22)28(32)36)26(20-7-6-8-21(17-20)34(39)40)33(41-31)29(37)24-11-4-5-12-25(24)30(33)38/h2-17,26,31H,1H3/t26-,31+/m0/s1
InChIKeyLFHXJHDSTFIUGX-SUYBVONHSA-N
MW543.53 g/mol
LogP5.64
Rot. Bonds3

About CID 7104414

CID 7104414 (PubChem CID 7104414) has the molecular formula C33H21NO7 and a molecular weight of 543.53 g/mol.

Molecular Properties

Compound NameCID 7104414
PubChem CID7104414
Molecular FormulaC33H21NO7
Molecular Weight543.53 g/mol
Exact Mass543.13
IUPAC Name—
SMILESCc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H](c3cccc([N+](=O)[O-])c3)C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C33H21NO7/c1-18-13-15-19(16-14-18)31-32(27(35)22-9-2-3-10-23(22)28(32)36)26(20-7-6-8-21(17-20)34(39)40)33(41-31)29(37)24-11-4-5-12-25(24)30(33)38/h2-17,26,31H,1H3/t26-,31+/m0/s1
InChIKeyLFHXJHDSTFIUGX-SUYBVONHSA-N
XLogP5.64
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran]
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CID 163100940
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CID 163156349
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CID 1358426
CID 1358426
(1S,3aS,6aR)-5-(2-methoxy-4-nitrophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98216392
CID 1023239
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3'-phenylspiro[indene-2,2'-oxirane]-1,3-dione
CID 3142214
1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
CID 57407498
(1R,3aS,6aS)-1-(4-bromophenyl)-5-(3-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7108140

Frequently Asked Questions

What is the IUPAC name of CID 7104414?
The IUPAC name of CID 7104414 (CID 7104414) is not available.
What is the SMILES notation for CID 7104414?
The canonical SMILES for CID 7104414 is Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H](c3cccc([N+](=O)[O-])c3)C23C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of CID 7104414?
The InChIKey is LFHXJHDSTFIUGX-SUYBVONHSA-N. The full InChI is InChI=1S/C33H21NO7/c1-18-13-15-19(16-14-18)31-32(27(35)22-9-2-3-10-23(22)28(32)36)26(20-7-6-8-21(17-20)34(39)40)33(41-31)29(37)24-11-4-5-12-25(24)30(33)38/h2-17,26,31H,1H3/t26-,31+/m0/s1.
What are the key properties of CID 7104414?
CID 7104414 has a molecular weight of 543.53 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 7104414 is sourced from PubChem (CID 7104414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).