ethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate

C33H34O3 — CID 143257832

IUPACethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate
SMILESC=C/C=C(C)\C(=C/C)C1(c2ccccc2)C=Cc2c(ccc3cc(COC(=O)C=C)ccc23)O1.CC
InChIInChI=1S/C31H28O3.C2H6/c1-5-11-22(4)28(6-2)31(25-12-9-8-10-13-25)19-18-27-26-16-14-23(21-33-30(32)7-3)20-24(26)15-17-29(27)34-31;1-2/h5-20H,1,3,21H2,2,4H3;1-2H3/b22-11-,28-6+;
InChIKeyPKBAOQPMFSKPID-IMBZWOSVSA-N
MW478.63 g/mol
LogP8.47
Rot. Bonds7

About ethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate

ethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate (PubChem CID 143257832) has the molecular formula C33H34O3 and a molecular weight of 478.63 g/mol. Its IUPAC name is ethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate.

Molecular Properties

Compound Nameethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate
PubChem CID143257832
Molecular FormulaC33H34O3
Molecular Weight478.63 g/mol
Exact Mass478.25
IUPAC Nameethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate
SMILESC=C/C=C(C)\C(=C/C)C1(c2ccccc2)C=Cc2c(ccc3cc(COC(=O)C=C)ccc23)O1.CC
InChIInChI=1S/C31H28O3.C2H6/c1-5-11-22(4)28(6-2)31(25-12-9-8-10-13-25)19-18-27-26-16-14-23(21-33-30(32)7-3)20-24(26)15-17-29(27)34-31;1-2/h5-20H,1,3,21H2,2,4H3;1-2H3/b22-11-,28-6+;
InChIKeyPKBAOQPMFSKPID-IMBZWOSVSA-N
XLogP8.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-diphenylbenzo[f]chromen-8-yl)oxyethyl prop-2-enoate
CID 102311410
anthracen-2-ylmethyl prop-2-enoate
CID 163424587
CID 159481428
CID 159481428
dibenzofuran-3-ylmethyl prop-2-enoate
CID 90268477
2-benzofuran-5-ylmethyl prop-2-enoate
CID 174509033
N-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-phenylcyclopropanecarboxamide;ethane
CID 142899187
benzyl prop-2-enoate;ethyl(trimethoxy)silane
CID 174910420
[3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate
CID 138480975
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
(6-prop-2-enoyloxynaphthalen-2-yl)methyl 2-methylprop-2-enoate
CID 91028345
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
[4-[1-[4-(prop-2-enoyloxymethyl)phenyl]propyl]phenyl]methyl prop-2-enoate
CID 174980361

Frequently Asked Questions

What is the IUPAC name of ethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate?
The IUPAC name of ethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate (CID 143257832) is ethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate.
What is the SMILES notation for ethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate?
The canonical SMILES for ethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate is C=C/C=C(C)\C(=C/C)C1(c2ccccc2)C=Cc2c(ccc3cc(COC(=O)C=C)ccc23)O1.CC.
What is the InChIKey of ethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate?
The InChIKey is PKBAOQPMFSKPID-IMBZWOSVSA-N. The full InChI is InChI=1S/C31H28O3.C2H6/c1-5-11-22(4)28(6-2)31(25-12-9-8-10-13-25)19-18-27-26-16-14-23(21-33-30(32)7-3)20-24(26)15-17-29(27)34-31;1-2/h5-20H,1,3,21H2,2,4H3;1-2H3/b22-11-,28-6+;.
What are the key properties of ethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate?
ethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate has a molecular weight of 478.63 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3-phenylbenzo[f]chromen-8-yl]methyl prop-2-enoate is sourced from PubChem (CID 143257832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).