methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate

C44H42O7 — CID 123895061

IUPACmethyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc3c(c2)COc2cc(COC(C4=CC=C(OC)CC4)(C4=CC=C(OC)CC4)c4ccccc4)ccc2-3)c1
InChIInChI=1S/C44H42O7/c1-46-37-17-13-35(14-18-37)44(34-10-5-4-6-11-34,36-15-19-38(47-2)20-16-36)51-28-31-12-22-41-40-23-21-39(26-33(40)29-50-42(41)25-31)49-27-30-8-7-9-32(24-30)43(45)48-3/h4-13,15,17,19,21-26H,14,16,18,20,27-29H2,1-3H3
InChIKeyOYOVLXGNSMSJDT-UHFFFAOYSA-N
MW682.81 g/mol
LogP9.52
Rot. Bonds12

About methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate

methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate (PubChem CID 123895061) has the molecular formula C44H42O7 and a molecular weight of 682.81 g/mol. Its IUPAC name is methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate
PubChem CID123895061
Molecular FormulaC44H42O7
Molecular Weight682.81 g/mol
Exact Mass682.29
IUPAC Namemethyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc3c(c2)COc2cc(COC(C4=CC=C(OC)CC4)(C4=CC=C(OC)CC4)c4ccccc4)ccc2-3)c1
InChIInChI=1S/C44H42O7/c1-46-37-17-13-35(14-18-37)44(34-10-5-4-6-11-34,36-15-19-38(47-2)20-16-36)51-28-31-12-22-41-40-23-21-39(26-33(40)29-50-42(41)25-31)49-27-30-8-7-9-32(24-30)43(45)48-3/h4-13,15,17,19,21-26H,14,16,18,20,27-29H2,1-3H3
InChIKeyOYOVLXGNSMSJDT-UHFFFAOYSA-N
XLogP9.52
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[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
4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate
CID 140735034
3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-ol;(3Z)-2,6-dimethylhepta-1,3,5-triene
CID 144823066
methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate
CID 54563585
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
methyl 9-(methoxymethoxy)-6H-benzo[c]chromene-3-carboxylate
CID 171048762
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol
CID 175258960
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid
CID 91863937
methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate
CID 67150363
methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate
CID 176797652

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate (CID 123895061) is methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate is COC(=O)c1cccc(COc2ccc3c(c2)COc2cc(COC(C4=CC=C(OC)CC4)(C4=CC=C(OC)CC4)c4ccccc4)ccc2-3)c1.
What is the InChIKey of methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate?
The InChIKey is OYOVLXGNSMSJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O7/c1-46-37-17-13-35(14-18-37)44(34-10-5-4-6-11-34,36-15-19-38(47-2)20-16-36)51-28-31-12-22-41-40-23-21-39(26-33(40)29-50-42(41)25-31)49-27-30-8-7-9-32(24-30)43(45)48-3/h4-13,15,17,19,21-26H,14,16,18,20,27-29H2,1-3H3.
What are the key properties of methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate?
methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate has a molecular weight of 682.81 g/mol, XLogP of 9.52, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[[bis(4-methoxycyclohexa-1,3-dien-1-yl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]benzoate is sourced from PubChem (CID 123895061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).