ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate

C27H22O3 — CID 70016911

IUPACethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Oc2c(-c3ccccc3)ccc3ccccc23)cc1
InChIInChI=1S/C27H22O3/c1-2-29-26(28)19-14-20-12-16-23(17-13-20)30-27-24-11-7-6-10-22(24)15-18-25(27)21-8-4-3-5-9-21/h3-19H,2H2,1H3
InChIKeyTUMOTFSWGVEZQJ-UHFFFAOYSA-N
MW394.47 g/mol
LogP6.88
Rot. Bonds6

About ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate

ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate (PubChem CID 70016911) has the molecular formula C27H22O3 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate
PubChem CID70016911
Molecular FormulaC27H22O3
Molecular Weight394.47 g/mol
Exact Mass394.16
IUPAC Nameethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Oc2c(-c3ccccc3)ccc3ccccc23)cc1
InChIInChI=1S/C27H22O3/c1-2-29-26(28)19-14-20-12-16-23(17-13-20)30-27-24-11-7-6-10-22(24)15-18-25(27)21-8-4-3-5-9-21/h3-19H,2H2,1H3
InChIKeyTUMOTFSWGVEZQJ-UHFFFAOYSA-N
XLogP6.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[6-methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoate
CID 70017459
ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate
CID 70017507
(E)-3-[4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70014901
ethyl (E)-3-(2,4-diphenylnaphthalen-1-yl)prop-2-enoate
CID 102265861
3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70015594
ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate
CID 123656954
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (E)-3-(4-pyridin-3-yloxyphenyl)prop-2-enoate
CID 86741940

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate (CID 70016911) is ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(Oc2c(-c3ccccc3)ccc3ccccc23)cc1.
What is the InChIKey of ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate?
The InChIKey is TUMOTFSWGVEZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O3/c1-2-29-26(28)19-14-20-12-16-23(17-13-20)30-27-24-11-7-6-10-22(24)15-18-25(27)21-8-4-3-5-9-21/h3-19H,2H2,1H3.
What are the key properties of ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate?
ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate has a molecular weight of 394.47 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate is sourced from PubChem (CID 70016911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).