6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one

C27H27NO4 — CID 156565290

IUPAC6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one
SMILESCc1ccccc1C(=O)c1c2ccc(=O)cc-2oc2cc(OCCCCCCN)ccc12
InChIInChI=1S/C27H27NO4/c1-18-8-4-5-9-21(18)27(30)26-22-12-10-19(29)16-24(22)32-25-17-20(11-13-23(25)26)31-15-7-3-2-6-14-28/h4-5,8-13,16-17H,2-3,6-7,14-15,28H2,1H3
InChIKeyXZLLFMBFQPLFGA-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.34
Rot. Bonds9

About 6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one

6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one (PubChem CID 156565290) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one.

Molecular Properties

Compound Name6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one
PubChem CID156565290
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one
SMILESCc1ccccc1C(=O)c1c2ccc(=O)cc-2oc2cc(OCCCCCCN)ccc12
InChIInChI=1S/C27H27NO4/c1-18-8-4-5-9-21(18)27(30)26-22-12-10-19(29)16-24(22)32-25-17-20(11-13-23(25)26)31-15-7-3-2-6-14-28/h4-5,8-13,16-17H,2-3,6-7,14-15,28H2,1H3
InChIKeyXZLLFMBFQPLFGA-UHFFFAOYSA-N
XLogP5.34
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one
CID 87840853
octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699
2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
CID 162533133
[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate
CID 102032483
[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate
CID 175108570
2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate
CID 144807131
prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate
CID 90395463
4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
CID 102222982
octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 102072766
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
2,7-bis(6-aminohexoxy)xanthen-9-one
CID 71716712

Frequently Asked Questions

What is the IUPAC name of 6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one?
The IUPAC name of 6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one (CID 156565290) is 6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one.
What is the SMILES notation for 6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one?
The canonical SMILES for 6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one is Cc1ccccc1C(=O)c1c2ccc(=O)cc-2oc2cc(OCCCCCCN)ccc12.
What is the InChIKey of 6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one?
The InChIKey is XZLLFMBFQPLFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-18-8-4-5-9-21(18)27(30)26-22-12-10-19(29)16-24(22)32-25-17-20(11-13-23(25)26)31-15-7-3-2-6-14-28/h4-5,8-13,16-17H,2-3,6-7,14-15,28H2,1H3.
What are the key properties of 6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one?
6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one has a molecular weight of 429.52 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one is sourced from PubChem (CID 156565290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).