3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene

C30H39F3O3 — CID 88953374

IUPAC3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene
SMILESC#C/C=C(\C=C/COCC(=C)/C(F)=C(/F)C(CC)C1C=CC(OC)CC1)C(=C)/C=C(/F)[C@H](CC)OC
InChIInChI=1S/C30H39F3O3/c1-8-12-23(21(4)19-27(31)28(10-3)35-7)13-11-18-36-20-22(5)29(32)30(33)26(9-2)24-14-16-25(34-6)17-15-24/h1,11-14,16,19,24-26,28H,4-5,9-10,15,17-18,20H2,2-3,6-7H3/b13-11-,23-12+,27-19+,30-29-/t24?,25?,26?,28-/m0/s1
InChIKeyNVYDDQGFUFDFTA-UVNXYTRZSA-N
MW504.63 g/mol
LogP7.67
Rot. Bonds15

About 3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene

3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene (PubChem CID 88953374) has the molecular formula C30H39F3O3 and a molecular weight of 504.63 g/mol. Its IUPAC name is 3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene.

Molecular Properties

Compound Name3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene
PubChem CID88953374
Molecular FormulaC30H39F3O3
Molecular Weight504.63 g/mol
Exact Mass504.29
IUPAC Name3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene
SMILESC#C/C=C(\C=C/COCC(=C)/C(F)=C(/F)C(CC)C1C=CC(OC)CC1)C(=C)/C=C(/F)[C@H](CC)OC
InChIInChI=1S/C30H39F3O3/c1-8-12-23(21(4)19-27(31)28(10-3)35-7)13-11-18-36-20-22(5)29(32)30(33)26(9-2)24-14-16-25(34-6)17-15-24/h1,11-14,16,19,24-26,28H,4-5,9-10,15,17-18,20H2,2-3,6-7H3/b13-11-,23-12+,27-19+,30-29-/t24?,25?,26?,28-/m0/s1
InChIKeyNVYDDQGFUFDFTA-UVNXYTRZSA-N
XLogP7.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene?
The IUPAC name of 3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene (CID 88953374) is 3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene.
What is the SMILES notation for 3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene?
The canonical SMILES for 3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene is C#C/C=C(\C=C/COCC(=C)/C(F)=C(/F)C(CC)C1C=CC(OC)CC1)C(=C)/C=C(/F)[C@H](CC)OC.
What is the InChIKey of 3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene?
The InChIKey is NVYDDQGFUFDFTA-UVNXYTRZSA-N. The full InChI is InChI=1S/C30H39F3O3/c1-8-12-23(21(4)19-27(31)28(10-3)35-7)13-11-18-36-20-22(5)29(32)30(33)26(9-2)24-14-16-25(34-6)17-15-24/h1,11-14,16,19,24-26,28H,4-5,9-10,15,17-18,20H2,2-3,6-7H3/b13-11-,23-12+,27-19+,30-29-/t24?,25?,26?,28-/m0/s1.
What are the key properties of 3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene?
3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene has a molecular weight of 504.63 g/mol, XLogP of 7.67, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene is sourced from PubChem (CID 88953374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).