2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate

C50H42O8 — CID 118934477

IUPAC2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(-c2ccc3c(c2)c(-c2ccc(OCCOC(=O)C=C)cc2)c(-c2ccc(OC)cc2)c2cc(-c4ccc(OC)cc4)ccc23)cc1
InChIInChI=1S/C50H42O8/c1-5-47(51)57-29-27-55-41-21-9-34(10-22-41)38-16-26-44-43-25-15-37(33-7-17-39(53-3)18-8-33)31-45(43)49(35-11-19-40(54-4)20-12-35)50(46(44)32-38)36-13-23-42(24-14-36)56-28-30-58-48(52)6-2/h5-26,31-32H,1-2,27-30H2,3-4H3
InChIKeyWQPJIOBQIUJJGC-UHFFFAOYSA-N
MW770.88 g/mol
LogP10.89
Rot. Bonds16

About 2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate

2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate (PubChem CID 118934477) has the molecular formula C50H42O8 and a molecular weight of 770.88 g/mol. Its IUPAC name is 2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate
PubChem CID118934477
Molecular FormulaC50H42O8
Molecular Weight770.88 g/mol
Exact Mass770.29
IUPAC Name2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(-c2ccc3c(c2)c(-c2ccc(OCCOC(=O)C=C)cc2)c(-c2ccc(OC)cc2)c2cc(-c4ccc(OC)cc4)ccc23)cc1
InChIInChI=1S/C50H42O8/c1-5-47(51)57-29-27-55-41-21-9-34(10-22-41)38-16-26-44-43-25-15-37(33-7-17-39(53-3)18-8-33)31-45(43)49(35-11-19-40(54-4)20-12-35)50(46(44)32-38)36-13-23-42(24-14-36)56-28-30-58-48(52)6-2/h5-26,31-32H,1-2,27-30H2,3-4H3
InChIKeyWQPJIOBQIUJJGC-UHFFFAOYSA-N
XLogP10.89
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.88
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
CID 139922179
[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid
CID 162702389
2-[4-(4-carbonochloridoylphenyl)phenoxy]ethyl prop-2-enoate
CID 15789891
2-[4-[4-(2-methylbutoxy)phenyl]phenoxy]ethyl prop-2-enoate
CID 20566726
2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate;ethane
CID 145475606
6-[4-[3-methoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]phenoxy]hexyl prop-2-enoate
CID 138636641

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate (CID 118934477) is 2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(-c2ccc3c(c2)c(-c2ccc(OCCOC(=O)C=C)cc2)c(-c2ccc(OC)cc2)c2cc(-c4ccc(OC)cc4)ccc23)cc1.
What is the InChIKey of 2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate?
The InChIKey is WQPJIOBQIUJJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42O8/c1-5-47(51)57-29-27-55-41-21-9-34(10-22-41)38-16-26-44-43-25-15-37(33-7-17-39(53-3)18-8-33)31-45(43)49(35-11-19-40(54-4)20-12-35)50(46(44)32-38)36-13-23-42(24-14-36)56-28-30-58-48(52)6-2/h5-26,31-32H,1-2,27-30H2,3-4H3.
What are the key properties of 2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate?
2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate has a molecular weight of 770.88 g/mol, XLogP of 10.89, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 118934477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).