CID 135003802

C55H25NO4 — CID 135003802

IUPAC—
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3C=CC2C2C3=C4C=CC5=c6ccc7c8ccc9c%10ccc%11c(c%12c3c3c%13c%14c(c6c7c6c8c9c7c%10c%11c%12c%13c7c%146)C5C43)C12
InChIInChI=1S/C55H25NO4/c1-59-54(57)52-42-37-25-15-13-23-21-11-9-19-18-8-10-20-22-12-14-24-34-32(22)40-30(20)28(18)39-29(19)31(21)41-33(23)35(25)44-46(37)45(43(34)50-48(40)47(39)49(41)51(44)50)36(24)38(42)27-16-7-17-5-3-4-6-26(17)56(27)53(52)55(58)60-2/h3-16,27,32,34,38,42H,1-2H3
InChIKeyCCDQEEVGWRWDJI-UHFFFAOYSA-N
MW763.81 g/mol
LogP10.91
Rot. Bonds2

About CID 135003802

CID 135003802 (PubChem CID 135003802) has the molecular formula C55H25NO4 and a molecular weight of 763.81 g/mol.

Molecular Properties

Compound NameCID 135003802
PubChem CID135003802
Molecular FormulaC55H25NO4
Molecular Weight763.81 g/mol
Exact Mass763.18
IUPAC Name—
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3C=CC2C2C3=C4C=CC5=c6ccc7c8ccc9c%10ccc%11c(c%12c3c3c%13c%14c(c6c7c6c8c9c7c%10c%11c%12c%13c7c%146)C5C43)C12
InChIInChI=1S/C55H25NO4/c1-59-54(57)52-42-37-25-15-13-23-21-11-9-19-18-8-10-20-22-12-14-24-34-32(22)40-30(20)28(18)39-29(19)31(21)41-33(23)35(25)44-46(37)45(43(34)50-48(40)47(39)49(41)51(44)50)36(24)38(42)27-16-7-17-5-3-4-6-26(17)56(27)53(52)55(58)60-2/h3-16,27,32,34,38,42H,1-2H3
InChIKeyCCDQEEVGWRWDJI-UHFFFAOYSA-N
XLogP10.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.81
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135003802?
The IUPAC name of CID 135003802 (CID 135003802) is not available.
What is the SMILES notation for CID 135003802?
The canonical SMILES for CID 135003802 is COC(=O)C1=C(C(=O)OC)N2c3ccccc3C=CC2C2C3=C4C=CC5=c6ccc7c8ccc9c%10ccc%11c(c%12c3c3c%13c%14c(c6c7c6c8c9c7c%10c%11c%12c%13c7c%146)C5C43)C12.
What is the InChIKey of CID 135003802?
The InChIKey is CCDQEEVGWRWDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H25NO4/c1-59-54(57)52-42-37-25-15-13-23-21-11-9-19-18-8-10-20-22-12-14-24-34-32(22)40-30(20)28(18)39-29(19)31(21)41-33(23)35(25)44-46(37)45(43(34)50-48(40)47(39)49(41)51(44)50)36(24)38(42)27-16-7-17-5-3-4-6-26(17)56(27)53(52)55(58)60-2/h3-16,27,32,34,38,42H,1-2H3.
What are the key properties of CID 135003802?
CID 135003802 has a molecular weight of 763.81 g/mol, XLogP of 10.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135003802 is sourced from PubChem (CID 135003802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).