[2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone

C46H76O5 — CID 20743749

IUPAC[2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone
SMILESCCCCCCCCCCCOc1ccc(C(=O)c2ccc(OCCCCCCCCCCC)cc2OCCCCCCCCCCC)c(O)c1
InChIInChI=1S/C46H76O5/c1-4-7-10-13-16-19-22-25-28-35-49-40-31-33-42(44(47)38-40)46(48)43-34-32-41(50-36-29-26-23-20-17-14-11-8-5-2)39-45(43)51-37-30-27-24-21-18-15-12-9-6-3/h31-34,38-39,47H,4-30,35-37H2,1-3H3
InChIKeyMRKABBVXONDWRO-UHFFFAOYSA-N
MW709.11 g/mol
LogP14.35
Rot. Bonds35

About [2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone

[2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone (PubChem CID 20743749) has the molecular formula C46H76O5 and a molecular weight of 709.11 g/mol. Its IUPAC name is [2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone.

Molecular Properties

Compound Name[2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone
PubChem CID20743749
Molecular FormulaC46H76O5
Molecular Weight709.11 g/mol
Exact Mass708.57
IUPAC Name[2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone
SMILESCCCCCCCCCCCOc1ccc(C(=O)c2ccc(OCCCCCCCCCCC)cc2OCCCCCCCCCCC)c(O)c1
InChIInChI=1S/C46H76O5/c1-4-7-10-13-16-19-22-25-28-35-49-40-31-33-42(44(47)38-40)46(48)43-34-32-41(50-36-29-26-23-20-17-14-11-8-5-2)39-45(43)51-37-30-27-24-21-18-15-12-9-6-3/h31-34,38-39,47H,4-30,35-37H2,1-3H3
InChIKeyMRKABBVXONDWRO-UHFFFAOYSA-N
XLogP14.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.11
LogP ≤ 514.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
4-decoxy-2-hexoxybenzoic acid
CID 141156533
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone
CID 162086592
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
4-hexoxybenzene-1,2-diol
CID 23459322
1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
CID 11757389

Frequently Asked Questions

What is the IUPAC name of [2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone?
The IUPAC name of [2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone (CID 20743749) is [2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone.
What is the SMILES notation for [2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone?
The canonical SMILES for [2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone is CCCCCCCCCCCOc1ccc(C(=O)c2ccc(OCCCCCCCCCCC)cc2OCCCCCCCCCCC)c(O)c1.
What is the InChIKey of [2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone?
The InChIKey is MRKABBVXONDWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76O5/c1-4-7-10-13-16-19-22-25-28-35-49-40-31-33-42(44(47)38-40)46(48)43-34-32-41(50-36-29-26-23-20-17-14-11-8-5-2)39-45(43)51-37-30-27-24-21-18-15-12-9-6-3/h31-34,38-39,47H,4-30,35-37H2,1-3H3.
What are the key properties of [2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone?
[2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone has a molecular weight of 709.11 g/mol, XLogP of 14.35, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone is sourced from PubChem (CID 20743749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).