bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone

C40H48O10 — CID 162086592

IUPACbis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)c2ccc(OC(C)C)cc2O)c(O)c1.CCCCOc1ccc(C(=O)c2ccc(OCCCC)cc2O)c(O)c1
InChIInChI=1S/C21H26O5.C19H22O5/c1-3-5-11-25-15-7-9-17(19(22)13-15)21(24)18-10-8-16(14-20(18)23)26-12-6-4-2;1-11(2)23-13-5-7-15(17(20)9-13)19(22)16-8-6-14(10-18(16)21)24-12(3)4/h7-10,13-14,22-23H,3-6,11-12H2,1-2H3;5-12,20-21H,1-4H3
InChIKeyZDAVBIIVYGWKFU-UHFFFAOYSA-N
MW688.81 g/mol
LogP8.59
Rot. Bonds16

About bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone

bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone (PubChem CID 162086592) has the molecular formula C40H48O10 and a molecular weight of 688.81 g/mol. Its IUPAC name is bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Namebis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone
PubChem CID162086592
Molecular FormulaC40H48O10
Molecular Weight688.81 g/mol
Exact Mass688.32
IUPAC Namebis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)c2ccc(OC(C)C)cc2O)c(O)c1.CCCCOc1ccc(C(=O)c2ccc(OCCCC)cc2O)c(O)c1
InChIInChI=1S/C21H26O5.C19H22O5/c1-3-5-11-25-15-7-9-17(19(22)13-15)21(24)18-10-8-16(14-20(18)23)26-12-6-4-2;1-11(2)23-13-5-7-15(17(20)9-13)19(22)16-8-6-14(10-18(16)21)24-12(3)4/h7-10,13-14,22-23H,3-6,11-12H2,1-2H3;5-12,20-21H,1-4H3
InChIKeyZDAVBIIVYGWKFU-UHFFFAOYSA-N
XLogP8.59
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 58.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-4-propan-2-yloxyphenyl)-(4-propoxyphenyl)methanone
CID 135325809
[2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone
CID 20743749
(4-hexoxy-2-hydroxyphenyl)-(2-hydroxyphenyl)methanone
CID 19832534
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
(2,4-dihydroxyphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 23069395
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
(4-cyclopropyl-2-hydroxyphenyl)-(2-hydroxy-4-propan-2-yloxyphenyl)methanone;2-methylpropane
CID 143308390
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
(4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone
CID 175697504

Frequently Asked Questions

What is the IUPAC name of bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone?
The IUPAC name of bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone (CID 162086592) is bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(C(=O)c2ccc(OC(C)C)cc2O)c(O)c1.CCCCOc1ccc(C(=O)c2ccc(OCCCC)cc2O)c(O)c1.
What is the InChIKey of bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone?
The InChIKey is ZDAVBIIVYGWKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5.C19H22O5/c1-3-5-11-25-15-7-9-17(19(22)13-15)21(24)18-10-8-16(14-20(18)23)26-12-6-4-2;1-11(2)23-13-5-7-15(17(20)9-13)19(22)16-8-6-14(10-18(16)21)24-12(3)4/h7-10,13-14,22-23H,3-6,11-12H2,1-2H3;5-12,20-21H,1-4H3.
What are the key properties of bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone?
bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone has a molecular weight of 688.81 g/mol, XLogP of 8.59, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 162086592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).