(20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone

C42H40O6 — CID 10963281

IUPAC(20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2cc1OCCCCCCCCOc1cc(ccc1C(=O)c1ccccc1)OCc1ccc(cc1)CO2
InChIInChI=1S/C42H40O6/c43-41(33-13-7-5-8-14-33)37-23-21-35-27-39(37)45-25-11-3-1-2-4-12-26-46-40-28-36(48-30-32-19-17-31(18-20-32)29-47-35)22-24-38(40)42(44)34-15-9-6-10-16-34/h5-10,13-24,27-28H,1-4,11-12,25-26,29-30H2
InChIKeyAWEBLQUNWBOIBO-UHFFFAOYSA-N
MW640.78 g/mol
LogP9.42
Rot. Bonds4

About (20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone

(20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone (PubChem CID 10963281) has the molecular formula C42H40O6 and a molecular weight of 640.78 g/mol. Its IUPAC name is (20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone.

Molecular Properties

Compound Name(20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone
PubChem CID10963281
Molecular FormulaC42H40O6
Molecular Weight640.78 g/mol
Exact Mass640.28
IUPAC Name(20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2cc1OCCCCCCCCOc1cc(ccc1C(=O)c1ccccc1)OCc1ccc(cc1)CO2
InChIInChI=1S/C42H40O6/c43-41(33-13-7-5-8-14-33)37-23-21-35-27-39(37)45-25-11-3-1-2-4-12-26-46-40-28-36(48-30-32-19-17-31(18-20-32)29-47-35)22-24-38(40)42(44)34-15-9-6-10-16-34/h5-10,13-24,27-28H,1-4,11-12,25-26,29-30H2
InChIKeyAWEBLQUNWBOIBO-UHFFFAOYSA-N
XLogP9.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone with MolForge

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Related Compounds

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CID 101397290
1-(3,4-dibenzoylphenyl)ethanone
CID 122398532
2-benzoylbenzoic acid;hydrofluoride
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3,4-dibenzoylphthalic acid
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5-benzoylbenzene-1,2,3,4-tetracarboxylic acid
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(2-benzoyl-4-fluorophenyl)-(4-fluorophenyl)methanone
CID 139633468
2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 13197605
benzoic acid;oxane
CID 158907979
sodium;5-benzoylbenzene-1,2,3,4-tetracarboxylic acid;hydride
CID 173228711
2-benzoyl-5-methylbenzamide
CID 69123799
6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine
CID 132531107
2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
CID 159306695

Frequently Asked Questions

What is the IUPAC name of (20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone?
The IUPAC name of (20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone (CID 10963281) is (20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone.
What is the SMILES notation for (20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone?
The canonical SMILES for (20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone is O=C(c1ccccc1)c1ccc2cc1OCCCCCCCCOc1cc(ccc1C(=O)c1ccccc1)OCc1ccc(cc1)CO2.
What is the InChIKey of (20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone?
The InChIKey is AWEBLQUNWBOIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40O6/c43-41(33-13-7-5-8-14-33)37-23-21-35-27-39(37)45-25-11-3-1-2-4-12-26-46-40-28-36(48-30-32-19-17-31(18-20-32)29-47-35)22-24-38(40)42(44)34-15-9-6-10-16-34/h5-10,13-24,27-28H,1-4,11-12,25-26,29-30H2.
What are the key properties of (20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone?
(20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone has a molecular weight of 640.78 g/mol, XLogP of 9.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone is sourced from PubChem (CID 10963281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).