CID 52948540

C33H27ClN2O4 — CID 52948540

IUPAC—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C(c2ccccc2)NC12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C33H27ClN2O4/c1-39-26-15-21-18-32(30(37)23(21)17-27(26)40-2)28(19-9-5-3-6-10-19)29(20-11-7-4-8-12-20)36-33(32)24-16-22(34)13-14-25(24)35-31(33)38/h3-17,28-29,36H,18H2,1-2H3,(H,35,38)
InChIKeyGYHHALPUXKNWQM-UHFFFAOYSA-N
MW551.04 g/mol
LogP6.06
Rot. Bonds4

About CID 52948540

CID 52948540 (PubChem CID 52948540) has the molecular formula C33H27ClN2O4 and a molecular weight of 551.04 g/mol.

Molecular Properties

Compound NameCID 52948540
PubChem CID52948540
Molecular FormulaC33H27ClN2O4
Molecular Weight551.04 g/mol
Exact Mass550.17
IUPAC Name—
SMILESCOc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C(c2ccccc2)NC12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C33H27ClN2O4/c1-39-26-15-21-18-32(30(37)23(21)17-27(26)40-2)28(19-9-5-3-6-10-19)29(20-11-7-4-8-12-20)36-33(32)24-16-22(34)13-14-25(24)35-31(33)38/h3-17,28-29,36H,18H2,1-2H3,(H,35,38)
InChIKeyGYHHALPUXKNWQM-UHFFFAOYSA-N
XLogP6.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 52948540?
The IUPAC name of CID 52948540 (CID 52948540) is not available.
What is the SMILES notation for CID 52948540?
The canonical SMILES for CID 52948540 is COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C(c2ccccc2)NC12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of CID 52948540?
The InChIKey is GYHHALPUXKNWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN2O4/c1-39-26-15-21-18-32(30(37)23(21)17-27(26)40-2)28(19-9-5-3-6-10-19)29(20-11-7-4-8-12-20)36-33(32)24-16-22(34)13-14-25(24)35-31(33)38/h3-17,28-29,36H,18H2,1-2H3,(H,35,38).
What are the key properties of CID 52948540?
CID 52948540 has a molecular weight of 551.04 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 52948540 is sourced from PubChem (CID 52948540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).