1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one

C29H22O5 — CID 67789676

IUPAC1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one
SMILESO=C(CC1c2cccc(O)c2C(=O)c2c(O)cccc21)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H22O5/c30-24-10-4-8-21-23(22-9-5-11-25(31)28(22)29(33)27(21)24)16-26(32)19-12-14-20(15-13-19)34-17-18-6-2-1-3-7-18/h1-15,23,30-31H,16-17H2
InChIKeyQYMIMGDPVHTGCT-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.63
Rot. Bonds6

About 1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one

1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one (PubChem CID 67789676) has the molecular formula C29H22O5 and a molecular weight of 450.49 g/mol. Its IUPAC name is 1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one.

Molecular Properties

Compound Name1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one
PubChem CID67789676
Molecular FormulaC29H22O5
Molecular Weight450.49 g/mol
Exact Mass450.15
IUPAC Name1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one
SMILESO=C(CC1c2cccc(O)c2C(=O)c2c(O)cccc21)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H22O5/c30-24-10-4-8-21-23(22-9-5-11-25(31)28(22)29(33)27(21)24)16-26(32)19-12-14-20(15-13-19)34-17-18-6-2-1-3-7-18/h1-15,23,30-31H,16-17H2
InChIKeyQYMIMGDPVHTGCT-UHFFFAOYSA-N
XLogP5.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one
CID 67790176
1,8-dihydroxy-10-(4-phenylmethoxybenzoyl)-10H-anthracen-9-one
CID 10478167
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
4-phenylmethoxybenzoyl fluoride
CID 154719359
4-phenylmethoxybenzoic acid
CID 68896574
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate
CID 15107212
N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372
2-azido-1-(4-phenylmethoxyphenyl)ethanone
CID 71416333

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one?
The IUPAC name of 1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one (CID 67789676) is 1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one.
What is the SMILES notation for 1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one?
The canonical SMILES for 1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one is O=C(CC1c2cccc(O)c2C(=O)c2c(O)cccc21)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one?
The InChIKey is QYMIMGDPVHTGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O5/c30-24-10-4-8-21-23(22-9-5-11-25(31)28(22)29(33)27(21)24)16-26(32)19-12-14-20(15-13-19)34-17-18-6-2-1-3-7-18/h1-15,23,30-31H,16-17H2.
What are the key properties of 1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one?
1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one has a molecular weight of 450.49 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one is sourced from PubChem (CID 67789676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).