4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane

C43H44O8 — CID 144822255

IUPAC4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane
SMILESCC.COC(=O)CCC(=O)OCc1ccc2c(c1)COc1cc(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)ccc1-2
InChIInChI=1S/C41H38O8.C2H6/c1-44-34-15-11-32(12-16-34)41(31-7-5-4-6-8-31,33-13-17-35(45-2)18-14-33)49-26-29-10-20-37-36-19-9-28(23-30(36)27-47-38(37)24-29)25-48-40(43)22-21-39(42)46-3;1-2/h4-20,23-24H,21-22,25-27H2,1-3H3;1-2H3
InChIKeySOTTVWXKWUKWHE-UHFFFAOYSA-N
MW688.82 g/mol
LogP8.79
Rot. Bonds13

About 4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane

4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane (PubChem CID 144822255) has the molecular formula C43H44O8 and a molecular weight of 688.82 g/mol. Its IUPAC name is 4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane.

Molecular Properties

Compound Name4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane
PubChem CID144822255
Molecular FormulaC43H44O8
Molecular Weight688.82 g/mol
Exact Mass688.30
IUPAC Name4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane
SMILESCC.COC(=O)CCC(=O)OCc1ccc2c(c1)COc1cc(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)ccc1-2
InChIInChI=1S/C41H38O8.C2H6/c1-44-34-15-11-32(12-16-34)41(31-7-5-4-6-8-31,33-13-17-35(45-2)18-14-33)49-26-29-10-20-37-36-19-9-28(23-30(36)27-47-38(37)24-29)25-48-40(43)22-21-39(42)46-3;1-2/h4-20,23-24H,21-22,25-27H2,1-3H3;1-2H3
InChIKeySOTTVWXKWUKWHE-UHFFFAOYSA-N
XLogP8.79
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate
CID 140735034
[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methanol;4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate;methyl 3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate;oxolane-2,5-dione;triethylazanium
CID 159666355
3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-ol;(3Z)-2,6-dimethylhepta-1,3,5-triene
CID 144823066
methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate
CID 123895061
2-chloro-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]phenol
CID 56614501
2-amino-N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]propanamide
CID 159349083
4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 18974823
5-(trityloxymethyl)-1,3-benzodioxole
CID 86212660
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
methyl 3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoate
CID 71739856
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
ethyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 23075047

Frequently Asked Questions

What is the IUPAC name of 4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane?
The IUPAC name of 4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane (CID 144822255) is 4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane.
What is the SMILES notation for 4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane?
The canonical SMILES for 4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane is CC.COC(=O)CCC(=O)OCc1ccc2c(c1)COc1cc(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)ccc1-2.
What is the InChIKey of 4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane?
The InChIKey is SOTTVWXKWUKWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38O8.C2H6/c1-44-34-15-11-32(12-16-34)41(31-7-5-4-6-8-31,33-13-17-35(45-2)18-14-33)49-26-29-10-20-37-36-19-9-28(23-30(36)27-47-38(37)24-29)25-48-40(43)22-21-39(42)46-3;1-2/h4-20,23-24H,21-22,25-27H2,1-3H3;1-2H3.
What are the key properties of 4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane?
4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane has a molecular weight of 688.82 g/mol, XLogP of 8.79, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]methyl] 1-O-methyl butanedioate;ethane is sourced from PubChem (CID 144822255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).