2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one

C50H50O6 — CID 143387100

IUPAC2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one
SMILESCCC(=O)C1CCC1.c1ccc(COc2cc(OCc3ccccc3)c3c(c2)OC(c2ccc(OCc4ccccc4)c(OCc4ccccc4)c2)CC3)cc1
InChIInChI=1S/C43H38O5.C7H12O/c1-5-13-32(14-6-1)28-44-37-26-41(46-30-34-17-9-3-10-18-34)38-22-24-39(48-42(38)27-37)36-21-23-40(45-29-33-15-7-2-8-16-33)43(25-36)47-31-35-19-11-4-12-20-35;1-2-7(8)6-4-3-5-6/h1-21,23,25-27,39H,22,24,28-31H2;6H,2-5H2,1H3
InChIKeyZNEHMUQHKSQWBF-UHFFFAOYSA-N
MW746.94 g/mol
LogP11.83
Rot. Bonds15

About 2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one

2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one (PubChem CID 143387100) has the molecular formula C50H50O6 and a molecular weight of 746.94 g/mol. Its IUPAC name is 2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one.

Molecular Properties

Compound Name2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one
PubChem CID143387100
Molecular FormulaC50H50O6
Molecular Weight746.94 g/mol
Exact Mass746.36
IUPAC Name2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one
SMILESCCC(=O)C1CCC1.c1ccc(COc2cc(OCc3ccccc3)c3c(c2)OC(c2ccc(OCc4ccccc4)c(OCc4ccccc4)c2)CC3)cc1
InChIInChI=1S/C43H38O5.C7H12O/c1-5-13-32(14-6-1)28-44-37-26-41(46-30-34-17-9-3-10-18-34)38-22-24-39(48-42(38)27-37)36-21-23-40(45-29-33-15-7-2-8-16-33)43(25-36)47-31-35-19-11-4-12-20-35;1-2-7(8)6-4-3-5-6/h1-21,23,25-27,39H,22,24,28-31H2;6H,2-5H2,1H3
InChIKeyZNEHMUQHKSQWBF-UHFFFAOYSA-N
XLogP11.83
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.94
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-3,4-dihydro-2H-chromene
CID 70319763
5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromene;fluoro 3-fluoro-4,5-bis(phenylmethoxy)benzoate
CID 166479798
(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene
CID 11331634
[(3S)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] diethyl phosphate
CID 70518950
[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate
CID 24827283
1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate
CID 163867461
5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene
CID 123448415
(2S,3S)-2-phenyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol
CID 67772487
(2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol
CID 102452219
[(2S,3R)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxycyclohexane-1-carboxylate
CID 166479692
2-[[5-[3,4-bis(phenylmethoxy)phenyl]-2-ethoxy-1,3-dioxolan-4-yl]methyl]-3,5-bis(phenylmethoxy)phenol
CID 59203452
2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene-3,4-diol
CID 14275083

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one?
The IUPAC name of 2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one (CID 143387100) is 2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one.
What is the SMILES notation for 2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one?
The canonical SMILES for 2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one is CCC(=O)C1CCC1.c1ccc(COc2cc(OCc3ccccc3)c3c(c2)OC(c2ccc(OCc4ccccc4)c(OCc4ccccc4)c2)CC3)cc1.
What is the InChIKey of 2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one?
The InChIKey is ZNEHMUQHKSQWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38O5.C7H12O/c1-5-13-32(14-6-1)28-44-37-26-41(46-30-34-17-9-3-10-18-34)38-22-24-39(48-42(38)27-37)36-21-23-40(45-29-33-15-7-2-8-16-33)43(25-36)47-31-35-19-11-4-12-20-35;1-2-7(8)6-4-3-5-6/h1-21,23,25-27,39H,22,24,28-31H2;6H,2-5H2,1H3.
What are the key properties of 2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one?
2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one has a molecular weight of 746.94 g/mol, XLogP of 11.83, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one is sourced from PubChem (CID 143387100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).