1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one

C30H24O5 — CID 67790176

IUPAC1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one
SMILESO=C(CCC1c2cccc(O)c2C(=O)c2c(O)cccc21)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H24O5/c31-25(20-12-14-21(15-13-20)35-18-19-6-2-1-3-7-19)17-16-22-23-8-4-10-26(32)28(23)30(34)29-24(22)9-5-11-27(29)33/h1-15,22,32-33H,16-18H2
InChIKeyUSBDVUSECWQMFS-UHFFFAOYSA-N
MW464.52 g/mol
LogP6.02
Rot. Bonds7

About 1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one

1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one (PubChem CID 67790176) has the molecular formula C30H24O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one.

Molecular Properties

Compound Name1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one
PubChem CID67790176
Molecular FormulaC30H24O5
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one
SMILESO=C(CCC1c2cccc(O)c2C(=O)c2c(O)cccc21)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H24O5/c31-25(20-12-14-21(15-13-20)35-18-19-6-2-1-3-7-19)17-16-22-23-8-4-10-26(32)28(23)30(34)29-24(22)9-5-11-27(29)33/h1-15,22,32-33H,16-18H2
InChIKeyUSBDVUSECWQMFS-UHFFFAOYSA-N
XLogP6.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one
CID 67789676
1,8-dihydroxy-10-(4-phenylmethoxybenzoyl)-10H-anthracen-9-one
CID 10478167
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
4-phenylmethoxybenzoic acid
CID 68896574
benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate
CID 15107212
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
4-phenylmethoxybenzoyl fluoride
CID 154719359
(4R,5R)-3-(4-fluorophenyl)-5-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 11555334
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
N-(2-oxo-1,3-dihydroinden-1-yl)-4-phenylmethoxybenzamide
CID 23366092

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one?
The IUPAC name of 1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one (CID 67790176) is 1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one.
What is the SMILES notation for 1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one?
The canonical SMILES for 1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one is O=C(CCC1c2cccc(O)c2C(=O)c2c(O)cccc21)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one?
The InChIKey is USBDVUSECWQMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O5/c31-25(20-12-14-21(15-13-20)35-18-19-6-2-1-3-7-19)17-16-22-23-8-4-10-26(32)28(23)30(34)29-24(22)9-5-11-27(29)33/h1-15,22,32-33H,16-18H2.
What are the key properties of 1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one?
1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one has a molecular weight of 464.52 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one is sourced from PubChem (CID 67790176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).