[4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate

C32H28O6S — CID 155241426

IUPAC[4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc2c(ccc3cc(C(=O)Sc4ccc(OC(=O)C(=C)C)cc4)ccc32)c1
InChIInChI=1S/C32H28O6S/c1-4-30(33)37-18-6-5-17-36-26-12-16-29-23(20-26)8-7-22-19-24(9-15-28(22)29)32(35)39-27-13-10-25(11-14-27)38-31(34)21(2)3/h4,7-16,19-20H,1-2,5-6,17-18H2,3H3
InChIKeyNXTXESXYENXBLP-UHFFFAOYSA-N
MW540.64 g/mol
LogP7.30
Rot. Bonds11

About [4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate

[4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate (PubChem CID 155241426) has the molecular formula C32H28O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is [4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate
PubChem CID155241426
Molecular FormulaC32H28O6S
Molecular Weight540.64 g/mol
Exact Mass540.16
IUPAC Name[4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc2c(ccc3cc(C(=O)Sc4ccc(OC(=O)C(=C)C)cc4)ccc32)c1
InChIInChI=1S/C32H28O6S/c1-4-30(33)37-18-6-5-17-36-26-12-16-29-23(20-26)8-7-22-19-24(9-15-28(22)29)32(35)39-27-13-10-25(11-14-27)38-31(34)21(2)3/h4,7-16,19-20H,1-2,5-6,17-18H2,3H3
InChIKeyNXTXESXYENXBLP-UHFFFAOYSA-N
XLogP7.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241826
6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate
CID 155241615
6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate
CID 155241570
2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate
CID 155242054
4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155241445
4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate
CID 155241729
3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate
CID 155242023
4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 155241438
4-O-cyclohexyl 1-O-[4-(7-prop-2-enoyloxyphenanthrene-2-carbonyl)sulfanylphenyl] 2-methylidenebutanedioate
CID 155241831
4-O-cyclohexyl 1-O-[3-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxypropyl] 2-methylidenebutanedioate
CID 155241573
3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2-methylprop-2-enoate;4-[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]butyl 2-methylprop-2-enoate;3-[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate;9-[4-[4-[4-(9-prop-2-enoyloxynonoxy)phenyl]buta-1,3-diynyl]phenoxy]nonyl prop-2-enoate
CID 159289136
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 59629928

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate (CID 155241426) is [4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate is C=CC(=O)OCCCCOc1ccc2c(ccc3cc(C(=O)Sc4ccc(OC(=O)C(=C)C)cc4)ccc32)c1.
What is the InChIKey of [4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate?
The InChIKey is NXTXESXYENXBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O6S/c1-4-30(33)37-18-6-5-17-36-26-12-16-29-23(20-26)8-7-22-19-24(9-15-28(22)29)32(35)39-27-13-10-25(11-14-27)38-31(34)21(2)3/h4,7-16,19-20H,1-2,5-6,17-18H2,3H3.
What are the key properties of [4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate?
[4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate has a molecular weight of 540.64 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155241426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).