CID 158937132

C37H35BFO10 — CID 158937132

IUPAC—
SMILESCF.COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1.COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1.[B]
InChIInChI=1S/2C18H16O5.CH3F.B/c2*1-21-15-10-6-14(7-11-15)18(20)23-16-8-3-13(4-9-16)5-12-17(19)22-2;1-2;/h2*3-12H,1-2H3;1H3;/b2*12-5+;;
InChIKeyCCULGRXQBIPYMH-MZXQHENYSA-N
MW669.49 g/mol
LogP6.41
Rot. Bonds10

About CID 158937132

CID 158937132 (PubChem CID 158937132) has the molecular formula C37H35BFO10 and a molecular weight of 669.49 g/mol.

Molecular Properties

Compound NameCID 158937132
PubChem CID158937132
Molecular FormulaC37H35BFO10
Molecular Weight669.49 g/mol
Exact Mass669.23
IUPAC Name—
SMILESCF.COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1.COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1.[B]
InChIInChI=1S/2C18H16O5.CH3F.B/c2*1-21-15-10-6-14(7-11-15)18(20)23-16-8-3-13(4-9-16)5-12-17(19)22-2;1-2;/h2*3-12H,1-2H3;1H3;/b2*12-5+;;
InChIKeyCCULGRXQBIPYMH-MZXQHENYSA-N
XLogP6.41
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.49
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
CID 145350914
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate
CID 154967135
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
[4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 58251755
[4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 155202513
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299

Frequently Asked Questions

What is the IUPAC name of CID 158937132?
The IUPAC name of CID 158937132 (CID 158937132) is not available.
What is the SMILES notation for CID 158937132?
The canonical SMILES for CID 158937132 is CF.COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1.COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC)cc2)cc1.[B].
What is the InChIKey of CID 158937132?
The InChIKey is CCULGRXQBIPYMH-MZXQHENYSA-N. The full InChI is InChI=1S/2C18H16O5.CH3F.B/c2*1-21-15-10-6-14(7-11-15)18(20)23-16-8-3-13(4-9-16)5-12-17(19)22-2;1-2;/h2*3-12H,1-2H3;1H3;/b2*12-5+;;.
What are the key properties of CID 158937132?
CID 158937132 has a molecular weight of 669.49 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158937132 is sourced from PubChem (CID 158937132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).