1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene

C38H35Cl3O5 — CID 163467489

IUPAC1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene
SMILESO=C(CCCCl)c1ccc2c(c1)Cc1c(ccc(C(=O)CCCCl)c1C(=O)CCCCl)O2.c1ccc2c(c1)Cc1ccccc1O2
InChIInChI=1S/C25H25Cl3O4.C13H10O/c26-11-1-4-20(29)16-7-9-23-17(14-16)15-19-24(32-23)10-8-18(21(30)5-2-12-27)25(19)22(31)6-3-13-28;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h7-10,14H,1-6,11-13,15H2;1-8H,9H2
InChIKeyBTVCGBQCRFKLJW-UHFFFAOYSA-N
MW678.05 g/mol
LogP10.37
Rot. Bonds12

About 1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene

1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene (PubChem CID 163467489) has the molecular formula C38H35Cl3O5 and a molecular weight of 678.05 g/mol. Its IUPAC name is 1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene.

Molecular Properties

Compound Name1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene
PubChem CID163467489
Molecular FormulaC38H35Cl3O5
Molecular Weight678.05 g/mol
Exact Mass676.16
IUPAC Name1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene
SMILESO=C(CCCCl)c1ccc2c(c1)Cc1c(ccc(C(=O)CCCCl)c1C(=O)CCCCl)O2.c1ccc2c(c1)Cc1ccccc1O2
InChIInChI=1S/C25H25Cl3O4.C13H10O/c26-11-1-4-20(29)16-7-9-23-17(14-16)15-19-24(32-23)10-8-18(21(30)5-2-12-27)25(19)22(31)6-3-13-28;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h7-10,14H,1-6,11-13,15H2;1-8H,9H2
InChIKeyBTVCGBQCRFKLJW-UHFFFAOYSA-N
XLogP10.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.05
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene?
The IUPAC name of 1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene (CID 163467489) is 1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene.
What is the SMILES notation for 1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene?
The canonical SMILES for 1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene is O=C(CCCCl)c1ccc2c(c1)Cc1c(ccc(C(=O)CCCCl)c1C(=O)CCCCl)O2.c1ccc2c(c1)Cc1ccccc1O2.
What is the InChIKey of 1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene?
The InChIKey is BTVCGBQCRFKLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3O4.C13H10O/c26-11-1-4-20(29)16-7-9-23-17(14-16)15-19-24(32-23)10-8-18(21(30)5-2-12-27)25(19)22(31)6-3-13-28;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h7-10,14H,1-6,11-13,15H2;1-8H,9H2.
What are the key properties of 1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene?
1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene has a molecular weight of 678.05 g/mol, XLogP of 10.37, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene is sourced from PubChem (CID 163467489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).